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

C25H22F2N2O4S — CID 118153488

IUPAC(3R)-3-[2-(difluoromethoxy)phenyl]-5-methyl-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
SMILESCC1(O)C[C@H](c2ccccc2OC(F)F)c2c1nc1ccc(-c3ccc(S(C)(=O)=O)cc3)cn21
InChIInChI=1S/C25H22F2N2O4S/c1-25(30)13-19(18-5-3-4-6-20(18)33-24(26)27)22-23(25)28-21-12-9-16(14-29(21)22)15-7-10-17(11-8-15)34(2,31)32/h3-12,14,19,24,30H,13H2,1-2H3/t19-,25?/m1/s1
InChIKeyHPMHDKKJFJGFSG-OEPVSBQMSA-N
MW484.52 g/mol
LogP4.75
Rot. Bonds5

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

(3R)-3-[2-(difluoromethoxy)phenyl]-5-methyl-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol (PubChem CID 118153488) has the molecular formula C25H22F2N2O4S and a molecular weight of 484.52 g/mol. Its IUPAC name is (3R)-3-[2-(difluoromethoxy)phenyl]-5-methyl-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)-3-[2-(difluoromethoxy)phenyl]-5-methyl-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
PubChem CID118153488
Molecular FormulaC25H22F2N2O4S
Molecular Weight484.52 g/mol
Exact Mass484.13
IUPAC Name(3R)-3-[2-(difluoromethoxy)phenyl]-5-methyl-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
SMILESCC1(O)C[C@H](c2ccccc2OC(F)F)c2c1nc1ccc(-c3ccc(S(C)(=O)=O)cc3)cn21
InChIInChI=1S/C25H22F2N2O4S/c1-25(30)13-19(18-5-3-4-6-20(18)33-24(26)27)22-23(25)28-21-12-9-16(14-29(21)22)15-7-10-17(11-8-15)34(2,31)32/h3-12,14,19,24,30H,13H2,1-2H3/t19-,25?/m1/s1
InChIKeyHPMHDKKJFJGFSG-OEPVSBQMSA-N
XLogP4.75
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(difluoromethoxy)phenyl]-5-methyl-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)-3-[2-(difluoromethoxy)phenyl]-5-methyl-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol (CID 118153488) is (3R)-3-[2-(difluoromethoxy)phenyl]-5-methyl-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)-3-[2-(difluoromethoxy)phenyl]-5-methyl-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)-3-[2-(difluoromethoxy)phenyl]-5-methyl-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol is CC1(O)C[C@H](c2ccccc2OC(F)F)c2c1nc1ccc(-c3ccc(S(C)(=O)=O)cc3)cn21.
What is the InChIKey of (3R)-3-[2-(difluoromethoxy)phenyl]-5-methyl-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
The InChIKey is HPMHDKKJFJGFSG-OEPVSBQMSA-N. The full InChI is InChI=1S/C25H22F2N2O4S/c1-25(30)13-19(18-5-3-4-6-20(18)33-24(26)27)22-23(25)28-21-12-9-16(14-29(21)22)15-7-10-17(11-8-15)34(2,31)32/h3-12,14,19,24,30H,13H2,1-2H3/t19-,25?/m1/s1.
What are the key properties of (3R)-3-[2-(difluoromethoxy)phenyl]-5-methyl-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol?
(3R)-3-[2-(difluoromethoxy)phenyl]-5-methyl-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 484.52 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(difluoromethoxy)phenyl]-5-methyl-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 118153488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).