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UNII-B7XF2TD73C

UNII-B7XF2TD73C

Synopsis, Chemistry

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Also known as: 220988-26-1, B7xf2td73c, 2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one;hydrate, Unii-b7xf2td73c, Schembl1923903, Dtxsid30176606

Molecular Formula

C₃₀H₃₀N₈O₃

Molecular Weight

550.6 g/mol

InChI Key

KMTLSXAXTLQBKJ-UHFFFAOYSA-N

FDA UNII

B7XF2TD73C

A potent, non-nucleoside reverse transcriptase inhibitor used in combination with nucleoside analogues for treatment of HIV INFECTIONS and AIDS.

1 2D Structure

UNII-B7XF2TD73C

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one;hydrate

2.1.2 InChI

InChI=1S/2C15H14N4O.H2O/c2*1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10;/h2*2-3,6-8,10H,4-5H2,1H3,(H,18,20);1H2

2.1.3 InChI Key

KMTLSXAXTLQBKJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C2C(=NC=C1)N(C3=C(C=CC=N3)C(=O)N2)C4CC4.CC1=C2C(=NC=C1)N(C3=C(C=CC=N3)C(=O)N2)C4CC4.O

2.2 Other Identifiers

2.2.1 UNII

B7XF2TD73C

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Bi Rg 587

2. Bi-rg-587

3. Birg587

4. Hemihydrate, Nevirapine

5. Nevirapine

6. Viramune

2.3.2 Depositor-Supplied Synonyms

1. 220988-26-1

2. B7xf2td73c

3. 2-cyclopropyl-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one;hydrate

4. Unii-b7xf2td73c

5. Schembl1923903

6. Dtxsid30176606

7. Nevirapine Hemihydrate [usp-rs]

8. Nevirapine Hemihydrate [who-dd]

9. Nevirapine Hemihydrate [who-ip]

10. Nevirapine Hemihydrate [ep Monograph]

11. Nevirapine Hemihydrate [usp Monograph]

12. Nevirapinum Hemihydrate [who-ip Latin]

13. Q27274473

14. 6h-dipyrido(3,2-b:2',3'-e)(1,4)diazepin-6-one, 11-cyclopropyl-5,11-dihydro-4-methyl-, Hydrate (2:1)

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₃₀N₈O₃
Molecular Weight	550.6 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	2
Exact Mass	550.24408685 g/mol
Monoisotopic Mass	550.24408685 g/mol
Topological Polar Surface Area	117 Å²
Heavy Atom Count	41
Formal Charge	0
Complexity	397
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Anti-HIV Agents

Agents used to treat AIDS and/or stop the spread of the HIV infection. These do not include drugs used to treat symptoms or opportunistic infections associated with AIDS. (See all compounds classified as Anti-HIV Agents.)

Cytochrome P-450 CYP3A Inducers

Drugs and compounds that induce the synthesis of CYTOCHROME P-450 CYP3A. (See all compounds classified as Cytochrome P-450 CYP3A Inducers.)

Reverse Transcriptase Inhibitors

Inhibitors of reverse transcriptase (RNA-DIRECTED DNA POLYMERASE), an enzyme that synthesizes DNA on an RNA template. (See all compounds classified as Reverse Transcriptase Inhibitors.)