(3S,5S)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol

C24H19F3N2O4S — CID 118153319

IUPAC(3S,5S)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
SMILESCS(=O)(=O)c1ccc(-c2cn3c4c(nc3cc2F)[C@@H](O)C[C@H]4c2ccccc2OC(F)F)cc1
InChIInChI=1S/C24H19F3N2O4S/c1-34(31,32)14-8-6-13(7-9-14)17-12-29-21(11-18(17)25)28-22-19(30)10-16(23(22)29)15-4-2-3-5-20(15)33-24(26)27/h2-9,11-12,16,19,24,30H,10H2,1H3/t16-,19-/m0/s1
InChIKeyUOGYUWPVJWOUCP-LPHOPBHVSA-N
MW488.49 g/mol
LogP4.71
Rot. Bonds5

About (3S,5S)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol

(3S,5S)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol (PubChem CID 118153319) has the molecular formula C24H19F3N2O4S and a molecular weight of 488.49 g/mol. Its IUPAC name is (3S,5S)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol.

Molecular Properties

Compound Name(3S,5S)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
PubChem CID118153319
Molecular FormulaC24H19F3N2O4S
Molecular Weight488.49 g/mol
Exact Mass488.10
IUPAC Name(3S,5S)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
SMILESCS(=O)(=O)c1ccc(-c2cn3c4c(nc3cc2F)[C@@H](O)C[C@H]4c2ccccc2OC(F)F)cc1
InChIInChI=1S/C24H19F3N2O4S/c1-34(31,32)14-8-6-13(7-9-14)17-12-29-21(11-18(17)25)28-22-19(30)10-16(23(22)29)15-4-2-3-5-20(15)33-24(26)27/h2-9,11-12,16,19,24,30H,10H2,1H3/t16-,19-/m0/s1
InChIKeyUOGYUWPVJWOUCP-LPHOPBHVSA-N
XLogP4.71
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
The IUPAC name of (3S,5S)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol (CID 118153319) is (3S,5S)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-(4-methylsulfonylphenyl)-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)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
The canonical SMILES for (3S,5S)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol is CS(=O)(=O)c1ccc(-c2cn3c4c(nc3cc2F)[C@@H](O)C[C@H]4c2ccccc2OC(F)F)cc1.
What is the InChIKey of (3S,5S)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
The InChIKey is UOGYUWPVJWOUCP-LPHOPBHVSA-N. The full InChI is InChI=1S/C24H19F3N2O4S/c1-34(31,32)14-8-6-13(7-9-14)17-12-29-21(11-18(17)25)28-22-19(30)10-16(23(22)29)15-4-2-3-5-20(15)33-24(26)27/h2-9,11-12,16,19,24,30H,10H2,1H3/t16-,19-/m0/s1.
What are the key properties of (3S,5S)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
(3S,5S)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol has a molecular weight of 488.49 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol is sourced from PubChem (CID 118153319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).