CAS 1985607-70-2

1 2D Structure

CAS 1985607-70-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

2.1.2 InChI

InChI=1S/C17H17N3O4/c21-13-6-7-20-15(16(13)24-10-12-4-2-1-3-5-12)17(22)19-8-9-23-11-14(19)18-20/h1-7,14,18H,8-11H2

2.1.3 InChI Key

HJTRSKVIYMCKJU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1COCC2N1C(=O)C3=C(C(=O)C=CN3N2)OCC4=CC=CC=C4

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1370250-39-7

2. 1985607-70-2

3. 11-phenylmethoxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

4. Schembl16587505

5. (r)-7-(benzyloxy)- 3,4,12,12a-tetrahydro- 1h-[1,4]oxazino[3,4- C]pyrido[2,1-f][1,2,4]- Triazine-6,8-dione

6. Amy16545

7. Vec25039

8. Zb0155

9. Akos037651077

10. Ac-31353

11. Cs-15826

12. Cs-0047614

13. F53718

14. 1h-[1,4]oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazine-6,8-dione,3,4,12,12a-tetrahydro-7-(phenylmethoxy)-

2.3 Create Date

2016-02-23

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₇N₃O₄
Molecular Weight	327.33 g/mol
XLogP3	1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	327.12190603 g/mol
Monoisotopic Mass	327.12190603 g/mol
Topological Polar Surface Area	71.1 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	595
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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