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

C17H11BrClF3N2O2 — CID 118139019

IUPAC11-bromo-3-[5-chloro-2-(difluoromethoxy)phenyl]-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
SMILESOC1CC(c2cc(Cl)ccc2OC(F)F)c2c1nc1cc(F)c(Br)cn21
InChIInChI=1S/C17H11BrClF3N2O2/c18-10-6-24-14(5-11(10)20)23-15-12(25)4-9(16(15)24)8-3-7(19)1-2-13(8)26-17(21)22/h1-3,5-6,9,12,17,25H,4H2
InChIKeyDIYDAGRSIAZOIZ-UHFFFAOYSA-N
MW447.64 g/mol
LogP5.06
Rot. Bonds3

About 11-bromo-3-[5-chloro-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-[5-chloro-2-(difluoromethoxy)phenyl]-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol (PubChem CID 118139019) has the molecular formula C17H11BrClF3N2O2 and a molecular weight of 447.64 g/mol. Its IUPAC name is 11-bromo-3-[5-chloro-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-[5-chloro-2-(difluoromethoxy)phenyl]-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
PubChem CID118139019
Molecular FormulaC17H11BrClF3N2O2
Molecular Weight447.64 g/mol
Exact Mass445.96
IUPAC Name11-bromo-3-[5-chloro-2-(difluoromethoxy)phenyl]-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
SMILESOC1CC(c2cc(Cl)ccc2OC(F)F)c2c1nc1cc(F)c(Br)cn21
InChIInChI=1S/C17H11BrClF3N2O2/c18-10-6-24-14(5-11(10)20)23-15-12(25)4-9(16(15)24)8-3-7(19)1-2-13(8)26-17(21)22/h1-3,5-6,9,12,17,25H,4H2
InChIKeyDIYDAGRSIAZOIZ-UHFFFAOYSA-N
XLogP5.06
TPSA46.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.64
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-bromo-3-[5-chloro-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-[5-chloro-2-(difluoromethoxy)phenyl]-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol (CID 118139019) is 11-bromo-3-[5-chloro-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-[5-chloro-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-[5-chloro-2-(difluoromethoxy)phenyl]-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol is OC1CC(c2cc(Cl)ccc2OC(F)F)c2c1nc1cc(F)c(Br)cn21.
What is the InChIKey of 11-bromo-3-[5-chloro-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 DIYDAGRSIAZOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrClF3N2O2/c18-10-6-24-14(5-11(10)20)23-15-12(25)4-9(16(15)24)8-3-7(19)1-2-13(8)26-17(21)22/h1-3,5-6,9,12,17,25H,4H2.
What are the key properties of 11-bromo-3-[5-chloro-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-[5-chloro-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 447.64 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromo-3-[5-chloro-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 118139019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).