1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R)-N-(2,2-difluoroethyl)-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-5-carboxamide

2.1.2 InChI

InChI=1S/C15H19F2N3O/c1-9-8-20-5-4-18-6-10-2-3-11(13(9)14(10)20)15(21)19-7-12(16)17/h2-3,9,12,18H,4-8H2,1H3,(H,19,21)/t9-/m0/s1

2.1.3 InChI Key

KGOOOHQKLRUVSF-VIFPVBQESA-N

2.1.4 Canonical SMILES

CC1CN2CCNCC3=C2C1=C(C=C3)C(=O)NCC(F)F

2.1.5 Isomeric SMILES

C[C@H]1CN2CCNCC3=C2C1=C(C=C3)C(=O)NCC(F)F

2.2 Other Identifiers

2.2.1 UNII

R8XR1D6SCB

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Schembl18197720

2. Kgooohqklruvsf-vifpvbqesa-n

3. Hy-156601

4. Cs-0885941

5. (3r)-n-(2,2-difluoroethyl)-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-5-carboxamide

2.4 Create Date

2016-12-08

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₉F₂N₃O
Molecular Weight	295.33 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	44.4
Heavy Atom Count	21
Formal Charge	0
Complexity	393
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Bexicaserin