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

C24H18F2N2O4S — CID 118153316

IUPAC(3S)-3-[2-(difluoromethoxy)phenyl]-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one
SMILESCS(=O)(=O)c1ccc(-c2ccc3nc4c(n3c2)[C@H](c2ccccc2OC(F)F)CC4=O)cc1
InChIInChI=1S/C24H18F2N2O4S/c1-33(30,31)16-9-6-14(7-10-16)15-8-11-21-27-22-19(29)12-18(23(22)28(21)13-15)17-4-2-3-5-20(17)32-24(25)26/h2-11,13,18,24H,12H2,1H3/t18-/m0/s1
InChIKeyQSFYGMQEMXLHKI-SFHVURJKSA-N
MW468.48 g/mol
LogP4.72
Rot. Bonds5

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

(3S)-3-[2-(difluoromethoxy)phenyl]-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one (PubChem CID 118153316) has the molecular formula C24H18F2N2O4S and a molecular weight of 468.48 g/mol. Its IUPAC name is (3S)-3-[2-(difluoromethoxy)phenyl]-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one.

Molecular Properties

Compound Name(3S)-3-[2-(difluoromethoxy)phenyl]-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one
PubChem CID118153316
Molecular FormulaC24H18F2N2O4S
Molecular Weight468.48 g/mol
Exact Mass468.10
IUPAC Name(3S)-3-[2-(difluoromethoxy)phenyl]-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one
SMILESCS(=O)(=O)c1ccc(-c2ccc3nc4c(n3c2)[C@H](c2ccccc2OC(F)F)CC4=O)cc1
InChIInChI=1S/C24H18F2N2O4S/c1-33(30,31)16-9-6-14(7-10-16)15-8-11-21-27-22-19(29)12-18(23(22)28(21)13-15)17-4-2-3-5-20(17)32-24(25)26/h2-11,13,18,24H,12H2,1H3/t18-/m0/s1
InChIKeyQSFYGMQEMXLHKI-SFHVURJKSA-N
XLogP4.72
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(difluoromethoxy)phenyl]-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one?
The IUPAC name of (3S)-3-[2-(difluoromethoxy)phenyl]-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one (CID 118153316) is (3S)-3-[2-(difluoromethoxy)phenyl]-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one.
What is the SMILES notation for (3S)-3-[2-(difluoromethoxy)phenyl]-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one?
The canonical SMILES for (3S)-3-[2-(difluoromethoxy)phenyl]-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one is CS(=O)(=O)c1ccc(-c2ccc3nc4c(n3c2)[C@H](c2ccccc2OC(F)F)CC4=O)cc1.
What is the InChIKey of (3S)-3-[2-(difluoromethoxy)phenyl]-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one?
The InChIKey is QSFYGMQEMXLHKI-SFHVURJKSA-N. The full InChI is InChI=1S/C24H18F2N2O4S/c1-33(30,31)16-9-6-14(7-10-16)15-8-11-21-27-22-19(29)12-18(23(22)28(21)13-15)17-4-2-3-5-20(17)32-24(25)26/h2-11,13,18,24H,12H2,1H3/t18-/m0/s1.
What are the key properties of (3S)-3-[2-(difluoromethoxy)phenyl]-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one?
(3S)-3-[2-(difluoromethoxy)phenyl]-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one has a molecular weight of 468.48 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(difluoromethoxy)phenyl]-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one is sourced from PubChem (CID 118153316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).