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 139504113

IUPAC3-[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(O)CC4c2ccccc2OC(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
InChIKeyUOGYUWPVJWOUCP-UHFFFAOYSA-N
MW488.49 g/mol
LogP4.71
Rot. Bonds5

About 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

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 139504113) has the molecular formula C24H19F3N2O4S and a molecular weight of 488.49 g/mol. Its IUPAC name is 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 Name3-[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 CID139504113
Molecular FormulaC24H19F3N2O4S
Molecular Weight488.49 g/mol
Exact Mass488.10
IUPAC Name3-[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(O)CC4c2ccccc2OC(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
InChIKeyUOGYUWPVJWOUCP-UHFFFAOYSA-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

Analyze 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 with MolForge

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Related Compounds

(3R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-(6-methylsulfonyl-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
CID 118153595
(3R,6S)-3-[2-(difluoromethoxy)phenyl]-11-fluoro-12-(4-methylsulfonylphenyl)-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol
CID 118152416
(3R)-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-one
CID 118153425
(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
3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-hydroxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 118153486
(3S,5S)-3-[2-(difluoromethoxy)-6-fluorophenyl]-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
CID 118153344
(3R,5R)-3-[2-(difluoromethoxy)-6-fluorophenyl]-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol;(3S,5S)-3-[2-(difluoromethoxy)-6-fluorophenyl]-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
CID 159101482
2-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methylsulfanyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol
CID 118138936
(3R,5S)-11-bromo-3-[2-(difluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
CID 118153414
(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
(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
(3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-(4-methylsulfonylphenyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol
CID 146047811

Frequently Asked Questions

What is the IUPAC name of 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 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 139504113) is 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 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 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(O)CC4c2ccccc2OC(F)F)cc1.
What is the InChIKey of 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-UHFFFAOYSA-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.
What are the key properties of 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?
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 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 139504113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).