(3S,5S)-11-bromo-3-[5-chloro-2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol

C17H12BrClF2N2O2 — CID 118153341

IUPAC(3S,5S)-11-bromo-3-[5-chloro-2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
SMILESO[C@H]1C[C@@H](c2cc(Cl)ccc2OC(F)F)c2c1nc1ccc(Br)cn21
InChIInChI=1S/C17H12BrClF2N2O2/c18-8-1-4-14-22-15-12(24)6-11(16(15)23(14)7-8)10-5-9(19)2-3-13(10)25-17(20)21/h1-5,7,11-12,17,24H,6H2/t11-,12-/m0/s1
InChIKeySBYMNQIRRXWJBE-RYUDHWBXSA-N
MW429.65 g/mol
LogP4.92
Rot. Bonds3

About (3S,5S)-11-bromo-3-[5-chloro-2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol

(3S,5S)-11-bromo-3-[5-chloro-2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol (PubChem CID 118153341) has the molecular formula C17H12BrClF2N2O2 and a molecular weight of 429.65 g/mol. Its IUPAC name is (3S,5S)-11-bromo-3-[5-chloro-2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol.

Molecular Properties

Compound Name(3S,5S)-11-bromo-3-[5-chloro-2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
PubChem CID118153341
Molecular FormulaC17H12BrClF2N2O2
Molecular Weight429.65 g/mol
Exact Mass427.97
IUPAC Name(3S,5S)-11-bromo-3-[5-chloro-2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
SMILESO[C@H]1C[C@@H](c2cc(Cl)ccc2OC(F)F)c2c1nc1ccc(Br)cn21
InChIInChI=1S/C17H12BrClF2N2O2/c18-8-1-4-14-22-15-12(24)6-11(16(15)23(14)7-8)10-5-9(19)2-3-13(10)25-17(20)21/h1-5,7,11-12,17,24H,6H2/t11-,12-/m0/s1
InChIKeySBYMNQIRRXWJBE-RYUDHWBXSA-N
XLogP4.92
TPSA46.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.65
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,5S)-11-bromo-3-[5-chloro-2-(difluoromethoxy)phenyl]-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,5S)-11-bromo-3-[5-chloro-2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
The IUPAC name of (3S,5S)-11-bromo-3-[5-chloro-2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol (CID 118153341) is (3S,5S)-11-bromo-3-[5-chloro-2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol.
What is the SMILES notation for (3S,5S)-11-bromo-3-[5-chloro-2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
The canonical SMILES for (3S,5S)-11-bromo-3-[5-chloro-2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol is O[C@H]1C[C@@H](c2cc(Cl)ccc2OC(F)F)c2c1nc1ccc(Br)cn21.
What is the InChIKey of (3S,5S)-11-bromo-3-[5-chloro-2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
The InChIKey is SBYMNQIRRXWJBE-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H12BrClF2N2O2/c18-8-1-4-14-22-15-12(24)6-11(16(15)23(14)7-8)10-5-9(19)2-3-13(10)25-17(20)21/h1-5,7,11-12,17,24H,6H2/t11-,12-/m0/s1.
What are the key properties of (3S,5S)-11-bromo-3-[5-chloro-2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
(3S,5S)-11-bromo-3-[5-chloro-2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol has a molecular weight of 429.65 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-11-bromo-3-[5-chloro-2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol is sourced from PubChem (CID 118153341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).