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

C17H13BrF2N2O2 — CID 118153414

IUPAC(3R,5S)-11-bromo-3-[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](c2ccccc2OC(F)F)c2c1nc1ccc(Br)cn21
InChIInChI=1S/C17H13BrF2N2O2/c18-9-5-6-14-21-15-12(23)7-11(16(15)22(14)8-9)10-3-1-2-4-13(10)24-17(19)20/h1-6,8,11-12,17,23H,7H2/t11-,12+/m1/s1
InChIKeySSEFDDHJZXZVQS-NEPJUHHUSA-N
MW395.20 g/mol
LogP4.27
Rot. Bonds3

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

(3R,5S)-11-bromo-3-[2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol (PubChem CID 118153414) has the molecular formula C17H13BrF2N2O2 and a molecular weight of 395.20 g/mol. Its IUPAC name is (3R,5S)-11-bromo-3-[2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol.

Molecular Properties

Compound Name(3R,5S)-11-bromo-3-[2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
PubChem CID118153414
Molecular FormulaC17H13BrF2N2O2
Molecular Weight395.20 g/mol
Exact Mass394.01
IUPAC Name(3R,5S)-11-bromo-3-[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](c2ccccc2OC(F)F)c2c1nc1ccc(Br)cn21
InChIInChI=1S/C17H13BrF2N2O2/c18-9-5-6-14-21-15-12(23)7-11(16(15)22(14)8-9)10-3-1-2-4-13(10)24-17(19)20/h1-6,8,11-12,17,23H,7H2/t11-,12+/m1/s1
InChIKeySSEFDDHJZXZVQS-NEPJUHHUSA-N
XLogP4.27
TPSA46.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.20
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,5S)-11-bromo-3-[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 (3R,5S)-11-bromo-3-[2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
The IUPAC name of (3R,5S)-11-bromo-3-[2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol (CID 118153414) is (3R,5S)-11-bromo-3-[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 (3R,5S)-11-bromo-3-[2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
The canonical SMILES for (3R,5S)-11-bromo-3-[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](c2ccccc2OC(F)F)c2c1nc1ccc(Br)cn21.
What is the InChIKey of (3R,5S)-11-bromo-3-[2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
The InChIKey is SSEFDDHJZXZVQS-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H13BrF2N2O2/c18-9-5-6-14-21-15-12(23)7-11(16(15)22(14)8-9)10-3-1-2-4-13(10)24-17(19)20/h1-6,8,11-12,17,23H,7H2/t11-,12+/m1/s1.
What are the key properties of (3R,5S)-11-bromo-3-[2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
(3R,5S)-11-bromo-3-[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 395.20 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-11-bromo-3-[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 118153414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).