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

C17H12BrF3N2O2 — CID 118138935

IUPAC11-bromo-3-[2-(difluoromethoxy)phenyl]-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
SMILESOC1CC(c2ccccc2OC(F)F)c2c1nc1cc(F)c(Br)cn21
InChIInChI=1S/C17H12BrF3N2O2/c18-10-7-23-14(6-11(10)19)22-15-12(24)5-9(16(15)23)8-3-1-2-4-13(8)25-17(20)21/h1-4,6-7,9,12,17,24H,5H2
InChIKeyLHWQVMFQLBIVMT-UHFFFAOYSA-N
MW413.19 g/mol
LogP4.41
Rot. Bonds3

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

11-bromo-3-[2-(difluoromethoxy)phenyl]-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol (PubChem CID 118138935) has the molecular formula C17H12BrF3N2O2 and a molecular weight of 413.19 g/mol. Its IUPAC name is 11-bromo-3-[2-(difluoromethoxy)phenyl]-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol.

Molecular Properties

Compound Name11-bromo-3-[2-(difluoromethoxy)phenyl]-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
PubChem CID118138935
Molecular FormulaC17H12BrF3N2O2
Molecular Weight413.19 g/mol
Exact Mass412.00
IUPAC Name11-bromo-3-[2-(difluoromethoxy)phenyl]-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
SMILESOC1CC(c2ccccc2OC(F)F)c2c1nc1cc(F)c(Br)cn21
InChIInChI=1S/C17H12BrF3N2O2/c18-10-7-23-14(6-11(10)19)22-15-12(24)5-9(16(15)23)8-3-1-2-4-13(8)25-17(20)21/h1-4,6-7,9,12,17,24H,5H2
InChIKeyLHWQVMFQLBIVMT-UHFFFAOYSA-N
XLogP4.41
TPSA46.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.19
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-bromo-3-[2-(difluoromethoxy)phenyl]-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
The IUPAC name of 11-bromo-3-[2-(difluoromethoxy)phenyl]-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol (CID 118138935) is 11-bromo-3-[2-(difluoromethoxy)phenyl]-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 11-bromo-3-[2-(difluoromethoxy)phenyl]-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
The canonical SMILES for 11-bromo-3-[2-(difluoromethoxy)phenyl]-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol is OC1CC(c2ccccc2OC(F)F)c2c1nc1cc(F)c(Br)cn21.
What is the InChIKey of 11-bromo-3-[2-(difluoromethoxy)phenyl]-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
The InChIKey is LHWQVMFQLBIVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF3N2O2/c18-10-7-23-14(6-11(10)19)22-15-12(24)5-9(16(15)23)8-3-1-2-4-13(8)25-17(20)21/h1-4,6-7,9,12,17,24H,5H2.
What are the key properties of 11-bromo-3-[2-(difluoromethoxy)phenyl]-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
11-bromo-3-[2-(difluoromethoxy)phenyl]-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol has a molecular weight of 413.19 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromo-3-[2-(difluoromethoxy)phenyl]-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol is sourced from PubChem (CID 118138935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).