(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

C24H19F3N2O5S — CID 118152416

IUPAC(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
SMILESCS(=O)(=O)c1ccc(-c2cn3c4c(nc3cc2F)[C@H](O)CO[C@@H]4c2ccccc2OC(F)F)cc1
InChIInChI=1S/C24H19F3N2O5S/c1-35(31,32)14-8-6-13(7-9-14)16-11-29-20(10-17(16)25)28-21-18(30)12-33-23(22(21)29)15-4-2-3-5-19(15)34-24(26)27/h2-11,18,23-24,30H,12H2,1H3/t18-,23-/m1/s1
InChIKeyYZTPTZCCNOPTKP-WZONZLPQSA-N
MW504.49 g/mol
LogP4.30
Rot. Bonds5

About (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

(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 (PubChem CID 118152416) has the molecular formula C24H19F3N2O5S and a molecular weight of 504.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118152416
Molecular FormulaC24H19F3N2O5S
Molecular Weight504.49 g/mol
Exact Mass504.10
IUPAC Name(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
SMILESCS(=O)(=O)c1ccc(-c2cn3c4c(nc3cc2F)[C@H](O)CO[C@@H]4c2ccccc2OC(F)F)cc1
InChIInChI=1S/C24H19F3N2O5S/c1-35(31,32)14-8-6-13(7-9-14)16-11-29-20(10-17(16)25)28-21-18(30)12-33-23(22(21)29)15-4-2-3-5-19(15)34-24(26)27/h2-11,18,23-24,30H,12H2,1H3/t18-,23-/m1/s1
InChIKeyYZTPTZCCNOPTKP-WZONZLPQSA-N
XLogP4.30
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.49
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CS(=O)(=O)c1ccc(-c2cn3c4c(nc3cc2F)[C@H](O)CO[C@@H]4c2ccccc2OC(F)F)cc1.
What is the InChIKey of (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?
The InChIKey is YZTPTZCCNOPTKP-WZONZLPQSA-N. The full InChI is InChI=1S/C24H19F3N2O5S/c1-35(31,32)14-8-6-13(7-9-14)16-11-29-20(10-17(16)25)28-21-18(30)12-33-23(22(21)29)15-4-2-3-5-19(15)34-24(26)27/h2-11,18,23-24,30H,12H2,1H3/t18-,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 504.49 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118152416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).