(3S)-11-bromo-3-(2-chlorophenyl)-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol

C16H11BrClFN2O — CID 118138964

IUPAC(3S)-11-bromo-3-(2-chlorophenyl)-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
SMILESOC1C[C@@H](c2ccccc2Cl)c2c1nc1cc(F)c(Br)cn21
InChIInChI=1S/C16H11BrClFN2O/c17-10-7-21-14(6-12(10)19)20-15-13(22)5-9(16(15)21)8-3-1-2-4-11(8)18/h1-4,6-7,9,13,22H,5H2/t9-,13?/m0/s1
InChIKeyXKACMSYPUCUYBD-LLTODGECSA-N
MW381.63 g/mol
LogP4.46
Rot. Bonds1

About (3S)-11-bromo-3-(2-chlorophenyl)-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol

(3S)-11-bromo-3-(2-chlorophenyl)-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol (PubChem CID 118138964) has the molecular formula C16H11BrClFN2O and a molecular weight of 381.63 g/mol. Its IUPAC name is (3S)-11-bromo-3-(2-chlorophenyl)-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol.

Molecular Properties

Compound Name(3S)-11-bromo-3-(2-chlorophenyl)-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
PubChem CID118138964
Molecular FormulaC16H11BrClFN2O
Molecular Weight381.63 g/mol
Exact Mass379.97
IUPAC Name(3S)-11-bromo-3-(2-chlorophenyl)-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
SMILESOC1C[C@@H](c2ccccc2Cl)c2c1nc1cc(F)c(Br)cn21
InChIInChI=1S/C16H11BrClFN2O/c17-10-7-21-14(6-12(10)19)20-15-13(22)5-9(16(15)21)8-3-1-2-4-11(8)18/h1-4,6-7,9,13,22H,5H2/t9-,13?/m0/s1
InChIKeyXKACMSYPUCUYBD-LLTODGECSA-N
XLogP4.46
TPSA37.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.63
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-11-bromo-3-(2-chlorophenyl)-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-11-bromo-3-(2-chlorophenyl)-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
The IUPAC name of (3S)-11-bromo-3-(2-chlorophenyl)-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol (CID 118138964) is (3S)-11-bromo-3-(2-chlorophenyl)-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol.
What is the SMILES notation for (3S)-11-bromo-3-(2-chlorophenyl)-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
The canonical SMILES for (3S)-11-bromo-3-(2-chlorophenyl)-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol is OC1C[C@@H](c2ccccc2Cl)c2c1nc1cc(F)c(Br)cn21.
What is the InChIKey of (3S)-11-bromo-3-(2-chlorophenyl)-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
The InChIKey is XKACMSYPUCUYBD-LLTODGECSA-N. The full InChI is InChI=1S/C16H11BrClFN2O/c17-10-7-21-14(6-12(10)19)20-15-13(22)5-9(16(15)21)8-3-1-2-4-11(8)18/h1-4,6-7,9,13,22H,5H2/t9-,13?/m0/s1.
What are the key properties of (3S)-11-bromo-3-(2-chlorophenyl)-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
(3S)-11-bromo-3-(2-chlorophenyl)-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol has a molecular weight of 381.63 g/mol, XLogP of 4.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-11-bromo-3-(2-chlorophenyl)-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol is sourced from PubChem (CID 118138964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).