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

C24H19ClF2N2O4S — CID 118153638

IUPAC(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
SMILESCS(=O)(=O)c1ccc(-c2ccc3nc4c(n3c2)[C@@H](c2cc(Cl)ccc2OC(F)F)C[C@H]4O)cc1
InChIInChI=1S/C24H19ClF2N2O4S/c1-34(31,32)16-6-2-13(3-7-16)14-4-9-21-28-22-19(30)11-18(23(22)29(21)12-14)17-10-15(25)5-8-20(17)33-24(26)27/h2-10,12,18-19,24,30H,11H2,1H3/t18-,19-/m1/s1
InChIKeyGSRJNXFPRKFEQK-RTBURBONSA-N
MW504.94 g/mol
LogP5.23
Rot. Bonds5

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

(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol (PubChem CID 118153638) has the molecular formula C24H19ClF2N2O4S and a molecular weight of 504.94 g/mol. Its IUPAC name is (3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol.

Molecular Properties

Compound Name(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
PubChem CID118153638
Molecular FormulaC24H19ClF2N2O4S
Molecular Weight504.94 g/mol
Exact Mass504.07
IUPAC Name(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
SMILESCS(=O)(=O)c1ccc(-c2ccc3nc4c(n3c2)[C@@H](c2cc(Cl)ccc2OC(F)F)C[C@H]4O)cc1
InChIInChI=1S/C24H19ClF2N2O4S/c1-34(31,32)16-6-2-13(3-7-16)14-4-9-21-28-22-19(30)11-18(23(22)29(21)12-14)17-10-15(25)5-8-20(17)33-24(26)27/h2-10,12,18-19,24,30H,11H2,1H3/t18-,19-/m1/s1
InChIKeyGSRJNXFPRKFEQK-RTBURBONSA-N
XLogP5.23
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.94
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
The IUPAC name of (3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol (CID 118153638) is (3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-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 (3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
The canonical SMILES for (3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-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(-c2ccc3nc4c(n3c2)[C@@H](c2cc(Cl)ccc2OC(F)F)C[C@H]4O)cc1.
What is the InChIKey of (3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
The InChIKey is GSRJNXFPRKFEQK-RTBURBONSA-N. The full InChI is InChI=1S/C24H19ClF2N2O4S/c1-34(31,32)16-6-2-13(3-7-16)14-4-9-21-28-22-19(30)11-18(23(22)29(21)12-14)17-10-15(25)5-8-20(17)33-24(26)27/h2-10,12,18-19,24,30H,11H2,1H3/t18-,19-/m1/s1.
What are the key properties of (3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
(3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-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 504.94 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-[5-chloro-2-(difluoromethoxy)phenyl]-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 118153638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).