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

C21H13Br2NO — CID 118654639

IUPAC(6S)-3,10-dibromo-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine
SMILESBrc1ccc2c(c1)O[C@@H](c1ccccc1)n1c-2cc2cc(Br)ccc21
InChIInChI=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
InChIKeyKPQPIDWSRMFMHO-NRFANRHFSA-N
MW455.15 g/mol
LogP6.77
Rot. Bonds1

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

(6S)-3,10-dibromo-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine (PubChem CID 118654639) has the molecular formula C21H13Br2NO and a molecular weight of 455.15 g/mol. Its IUPAC name is (6S)-3,10-dibromo-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine.

Molecular Properties

Compound Name(6S)-3,10-dibromo-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine
PubChem CID118654639
Molecular FormulaC21H13Br2NO
Molecular Weight455.15 g/mol
Exact Mass452.94
IUPAC Name(6S)-3,10-dibromo-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine
SMILESBrc1ccc2c(c1)O[C@@H](c1ccccc1)n1c-2cc2cc(Br)ccc21
InChIInChI=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
InChIKeyKPQPIDWSRMFMHO-NRFANRHFSA-N
XLogP6.77
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.15
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6S)-3,10-dibromo-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine?
The IUPAC name of (6S)-3,10-dibromo-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine (CID 118654639) is (6S)-3,10-dibromo-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine.
What is the SMILES notation for (6S)-3,10-dibromo-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine?
The canonical SMILES for (6S)-3,10-dibromo-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine is Brc1ccc2c(c1)O[C@@H](c1ccccc1)n1c-2cc2cc(Br)ccc21.
What is the InChIKey of (6S)-3,10-dibromo-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine?
The InChIKey is KPQPIDWSRMFMHO-NRFANRHFSA-N. The full InChI is 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.
What are the key properties of (6S)-3,10-dibromo-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine?
(6S)-3,10-dibromo-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine has a molecular weight of 455.15 g/mol, XLogP of 6.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3,10-dibromo-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine is sourced from PubChem (CID 118654639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).