[(8S,9S,10R)-9-[4-(2-fluorophenyl)phenyl]-6-(4-fluorophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

C27H28F2N2O3S — CID 54669319

IUPAC[(8S,9S,10R)-9-[4-(2-fluorophenyl)phenyl]-6-(4-fluorophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESO=S(=O)(c1ccc(F)cc1)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3ccccc3F)cc1)[C@@H]2CO
InChIInChI=1S/C27H28F2N2O3S/c28-21-11-13-22(14-12-21)35(33,34)30-15-3-4-16-31-25(17-30)27(26(31)18-32)20-9-7-19(8-10-20)23-5-1-2-6-24(23)29/h1-2,5-14,25-27,32H,3-4,15-18H2/t25-,26+,27+/m1/s1
InChIKeyPAYVNEJBARTKTP-PVHODMMVSA-N
MW498.60 g/mol
LogP4.25
Rot. Bonds5

About [(8S,9S,10R)-9-[4-(2-fluorophenyl)phenyl]-6-(4-fluorophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

[(8S,9S,10R)-9-[4-(2-fluorophenyl)phenyl]-6-(4-fluorophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 54669319) has the molecular formula C27H28F2N2O3S and a molecular weight of 498.60 g/mol. Its IUPAC name is [(8S,9S,10R)-9-[4-(2-fluorophenyl)phenyl]-6-(4-fluorophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8S,9S,10R)-9-[4-(2-fluorophenyl)phenyl]-6-(4-fluorophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID54669319
Molecular FormulaC27H28F2N2O3S
Molecular Weight498.60 g/mol
Exact Mass498.18
IUPAC Name[(8S,9S,10R)-9-[4-(2-fluorophenyl)phenyl]-6-(4-fluorophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESO=S(=O)(c1ccc(F)cc1)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3ccccc3F)cc1)[C@@H]2CO
InChIInChI=1S/C27H28F2N2O3S/c28-21-11-13-22(14-12-21)35(33,34)30-15-3-4-16-31-25(17-30)27(26(31)18-32)20-9-7-19(8-10-20)23-5-1-2-6-24(23)29/h1-2,5-14,25-27,32H,3-4,15-18H2/t25-,26+,27+/m1/s1
InChIKeyPAYVNEJBARTKTP-PVHODMMVSA-N
XLogP4.25
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(8S,9S,10R)-9-[4-(2-fluorophenyl)phenyl]-6-(4-fluorophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(8R,9S,10S)-6-(4-fluorophenyl)sulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667471
[(8S,9S,10R)-6-(4-fluorophenyl)sulfonyl-9-(4-pyrimidin-5-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666439
[(8S,9S,10R)-9-[4-(2-fluorophenyl)phenyl]-6-(1-methylimidazol-4-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667861
(8S,9S,10R)-N-(4-fluorophenyl)-9-[4-(2-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54669328
[(8R,9S,10S)-6-(2-fluorophenyl)sulfonyl-9-(4-pyrimidin-5-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 134828800
[(8R,9R,10R)-6-(2-fluorophenyl)sulfonyl-9-(4-pyrimidin-5-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667495
[(8R,9S,10S)-9-[4-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 122651326
[(8R,9S)-9-[4-(2-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 167269822
[(8R,9R,10S)-6-(3-methylphenyl)sulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669382
[(8S,9R,10R)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669360
[(8R,9S,10R)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669355
[(8R,9S,10S)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669358

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R)-9-[4-(2-fluorophenyl)phenyl]-6-(4-fluorophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(8S,9S,10R)-9-[4-(2-fluorophenyl)phenyl]-6-(4-fluorophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 54669319) is [(8S,9S,10R)-9-[4-(2-fluorophenyl)phenyl]-6-(4-fluorophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(8S,9S,10R)-9-[4-(2-fluorophenyl)phenyl]-6-(4-fluorophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8S,9S,10R)-9-[4-(2-fluorophenyl)phenyl]-6-(4-fluorophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is O=S(=O)(c1ccc(F)cc1)N1CCCCN2[C@H](C1)[C@H](c1ccc(-c3ccccc3F)cc1)[C@@H]2CO.
What is the InChIKey of [(8S,9S,10R)-9-[4-(2-fluorophenyl)phenyl]-6-(4-fluorophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is PAYVNEJBARTKTP-PVHODMMVSA-N. The full InChI is InChI=1S/C27H28F2N2O3S/c28-21-11-13-22(14-12-21)35(33,34)30-15-3-4-16-31-25(17-30)27(26(31)18-32)20-9-7-19(8-10-20)23-5-1-2-6-24(23)29/h1-2,5-14,25-27,32H,3-4,15-18H2/t25-,26+,27+/m1/s1.
What are the key properties of [(8S,9S,10R)-9-[4-(2-fluorophenyl)phenyl]-6-(4-fluorophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8S,9S,10R)-9-[4-(2-fluorophenyl)phenyl]-6-(4-fluorophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 498.60 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R)-9-[4-(2-fluorophenyl)phenyl]-6-(4-fluorophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 54669319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).