OOUVAHYYJVOIIB-CZUORRHYSA-N

1 2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,6S)-17-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one

2.1.2 InChI

InChI=1S/C17H14ClNO2/c1-19-9-13-11-4-2-3-5-14(11)21-15-7-6-10(18)8-12(15)16(13)17(19)20/h2-8,13,16H,9H2,1H3/t13-,16-/m1/s1

2.1.3 InChI Key

OOUVAHYYJVOIIB-CZUORRHYSA-N

2.1.4 Canonical SMILES

CN1CC2C(C1=O)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24

2.1.5 Isomeric SMILES

CN1C[C@H]2[C@H](C1=O)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 129385-59-7

2. Trans-11-chloro-2-methyl-2,3,3a,12b-tetrahydro-1h-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrol-1-one

3. Trans-11-chloro-2,3,3a,12b-tetrahydro-2-methyl-1h-dibenz[2,3:6,7]oxepino[4,5-c]pyrrol-1-one

4. (2s,6s)-17-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-3-one

5. Schembl3152476

6. Dtxsid401335230

7. Bcp10015

8. Cs-m0229

9. Ex-a4129

10. Mfcd15145474

11. Zinc95080665

12. Ac-31045

13. Cs-13054

14. 385c597

15. 11-chloro-2,3,3a,12b-tetrahydro-2-methyl-1h-dibenz[2,3:6,7]oxepino[4,5-c]pyrrol-1-one

16. (3as,12bs)-11-chloro-2-methyl-2,3,3a,12b-tetrahydro-1h-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrol-1-one

17. Trans-11-chloro-2-methyl-2,3,3a,12b-tetrahydro-1h- Dibenzo[2,3:6,7]oxepino[4,5-c]pyrrol-1-one

2.3 Create Date

2012-01-02

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₄ClNO₂
Molecular Weight	299.7 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	299.0713064 g/mol
Monoisotopic Mass	299.0713064 g/mol
Topological Polar Surface Area	29.5 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	429
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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