CAS 1585969-16-9

1 2D Structure

CAS 1585969-16-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6S,12aR)-3,10-dibromo-6-phenyl-12,12a-dihydro-6H-indolo[1,2-c][1,3]benzoxazine

2.1.2 InChI

InChI=1S/C21H15Br2NO/c22-15-7-9-18-14(10-15)11-19-17-8-6-16(23)12-20(17)25-21(24(18)19)13-4-2-1-3-5-13/h1-10,12,19,21H,11H2/t19-,21+/m1/s1

2.1.3 InChI Key

HACUEQQWPJQVLD-CTNGQTDRSA-N

2.1.4 Canonical SMILES

C1C2C3=C(C=C(C=C3)Br)OC(N2C4=C1C=C(C=C4)Br)C5=CC=CC=C5

2.1.5 Isomeric SMILES

C1[C@@H]2C3=C(C=C(C=C3)Br)O[C@H](N2C4=C1C=C(C=C4)Br)C5=CC=CC=C5

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1585969-16-9

2. (6s,12ar)-3,10-dibromo-6-phenyl-12,12a-dihydro-6h-indolo[1,2-c][1,3]benzoxazine

3. Schembl17740930

4. Tqp0848

5. Dtxsid301136813

6. Cs-m3364

7. Ac-28953

8. Cs-14983

9. C12945

10. (6s)-3,9-dibromo-6beta-phenyl-11,11abeta-dihydro-5-oxa-6a-aza-6h-benzo[a]fluorene

11. (6s,12ar)-3,10-dibromo-12,12a-dihydro-6-phenyl-6h-indolo[1,2-c][1,3]benzoxazine

2.3 Create Date

2015-12-24

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₁₅Br₂NO
Molecular Weight	457.2 g/mol
XLogP3	6.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	456.94999 g/mol
Monoisotopic Mass	454.95204 g/mol
Topological Polar Surface Area	12.5 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	483
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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