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2D Structure
Also known as: 129385-59-7, Trans-11-chloro-2-methyl-2,3,3a,12b-tetrahydro-1h-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrol-1-one, Trans-11-chloro-2,3,3a,12b-tetrahydro-2-methyl-1h-dibenz[2,3:6,7]oxepino[4,5-c]pyrrol-1-one, (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, Schembl3152476, Dtxsid401335230
Molecular Formula
C17H14ClNO2
Molecular Weight
299.7  g/mol
InChI Key
OOUVAHYYJVOIIB-CZUORRHYSA-N

1 2D Structure

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 Weight 299.7 g/mol
Molecular Formula C17H14ClNO2
XLogP33.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass299.0713064 g/mol
Monoisotopic Mass299.0713064 g/mol
Topological Polar Surface Area29.5 Ų
Heavy Atom Count21
Formal Charge0
Complexity429
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1