(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

C23H18F3N3O4S — CID 118153595

IUPAC(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
SMILESCS(=O)(=O)c1ccc(-c2cn3c4c(nc3cc2F)C(O)C[C@@H]4c2ccccc2OC(F)F)cn1
InChIInChI=1S/C23H18F3N3O4S/c1-34(31,32)20-7-6-12(10-27-20)15-11-29-19(9-16(15)24)28-21-17(30)8-14(22(21)29)13-4-2-3-5-18(13)33-23(25)26/h2-7,9-11,14,17,23,30H,8H2,1H3/t14-,17?/m1/s1
InChIKeyIDYUFLNFKZCEMN-XPCCGILXSA-N
MW489.48 g/mol
LogP4.11
Rot. Bonds5

About (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

(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 (PubChem CID 118153595) has the molecular formula C23H18F3N3O4S and a molecular weight of 489.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118153595
Molecular FormulaC23H18F3N3O4S
Molecular Weight489.48 g/mol
Exact Mass489.10
IUPAC Name(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
SMILESCS(=O)(=O)c1ccc(-c2cn3c4c(nc3cc2F)C(O)C[C@@H]4c2ccccc2OC(F)F)cn1
InChIInChI=1S/C23H18F3N3O4S/c1-34(31,32)20-7-6-12(10-27-20)15-11-29-19(9-16(15)24)28-21-17(30)8-14(22(21)29)13-4-2-3-5-18(13)33-23(25)26/h2-7,9-11,14,17,23,30H,8H2,1H3/t14-,17?/m1/s1
InChIKeyIDYUFLNFKZCEMN-XPCCGILXSA-N
XLogP4.11
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CS(=O)(=O)c1ccc(-c2cn3c4c(nc3cc2F)C(O)C[C@@H]4c2ccccc2OC(F)F)cn1.
What is the InChIKey of (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?
The InChIKey is IDYUFLNFKZCEMN-XPCCGILXSA-N. The full InChI is InChI=1S/C23H18F3N3O4S/c1-34(31,32)20-7-6-12(10-27-20)15-11-29-19(9-16(15)24)28-21-17(30)8-14(22(21)29)13-4-2-3-5-18(13)33-23(25)26/h2-7,9-11,14,17,23,30H,8H2,1H3/t14-,17?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 489.48 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118153595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).