Ningbo Chemgoo Pharma Tech

1 2D Structure

CAS 1392102-38-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C21H13Br2NO/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/h1-12,21H/t21-/m0/s1

2.1.3 InChI Key

KPQPIDWSRMFMHO-NRFANRHFSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)C2N3C4=C(C=C(C=C4)Br)C=C3C5=C(O2)C=C(C=C5)Br

2.1.5 Isomeric SMILES

C1=CC=C(C=C1)[C@H]2N3C4=C(C=C(C=C4)Br)C=C3C5=C(O2)C=C(C=C5)Br

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1392102-38-3

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

3. Schembl17429555

4. Dtxsid401188112

5. Amy38696

6. Cs-m3365

7. Zinc96029281

8. Ac-28952

9. Cs-14984

10. J3.553.190d

11. (6s)-6-phenyl-3,10-dibromoindolo[1,2-c][1,3]benzooxazine

2.3 Create Date

2016-02-23

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₁₃Br₂NO
Molecular Weight	455.1 g/mol
XLogP3	6.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	454.93434 g/mol
Monoisotopic Mass	452.93639 g/mol
Topological Polar Surface Area	14.2 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	483
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