(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

C23H20F2N4O4S — CID 146047811

IUPAC(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
SMILESCS(=O)(=O)c1ccc(-c2ccc3nc4c(n3n2)[C@@H](c2ccccc2OC(F)F)NC[C@@H]4O)cc1
InChIInChI=1S/C23H20F2N4O4S/c1-34(31,32)14-8-6-13(7-9-14)16-10-11-19-27-21-17(30)12-26-20(22(21)29(19)28-16)15-4-2-3-5-18(15)33-23(24)25/h2-11,17,20,23,26,30H,12H2,1H3/t17-,20+/m0/s1
InChIKeyVRBXAJMGUYKMGP-FXAWDEMLSA-N
MW486.50 g/mol
LogP3.13
Rot. Bonds5

About (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

(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 (PubChem CID 146047811) has the molecular formula C23H20F2N4O4S and a molecular weight of 486.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146047811
Molecular FormulaC23H20F2N4O4S
Molecular Weight486.50 g/mol
Exact Mass486.12
IUPAC Name(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
SMILESCS(=O)(=O)c1ccc(-c2ccc3nc4c(n3n2)[C@@H](c2ccccc2OC(F)F)NC[C@@H]4O)cc1
InChIInChI=1S/C23H20F2N4O4S/c1-34(31,32)14-8-6-13(7-9-14)16-10-11-19-27-21-17(30)12-26-20(22(21)29(19)28-16)15-4-2-3-5-18(15)33-23(24)25/h2-11,17,20,23,26,30H,12H2,1H3/t17-,20+/m0/s1
InChIKeyVRBXAJMGUYKMGP-FXAWDEMLSA-N
XLogP3.13
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CS(=O)(=O)c1ccc(-c2ccc3nc4c(n3n2)[C@@H](c2ccccc2OC(F)F)NC[C@@H]4O)cc1.
What is the InChIKey of (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?
The InChIKey is VRBXAJMGUYKMGP-FXAWDEMLSA-N. The full InChI is InChI=1S/C23H20F2N4O4S/c1-34(31,32)14-8-6-13(7-9-14)16-10-11-19-27-21-17(30)12-26-20(22(21)29(19)28-16)15-4-2-3-5-18(15)33-23(24)25/h2-11,17,20,23,26,30H,12H2,1H3/t17-,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 486.50 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146047811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).