[(8R,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

C28H31FN2O3S — CID 54667568

IUPAC[(8R,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCc1ccccc1S(=O)(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C1
InChIInChI=1S/C28H31FN2O3S/c1-20-7-2-3-10-27(20)35(33,34)30-15-4-5-16-31-25(18-30)28(26(31)19-32)22-13-11-21(12-14-22)23-8-6-9-24(29)17-23/h2-3,6-14,17,25-26,28,32H,4-5,15-16,18-19H2,1H3/t25-,26+,28-/m0/s1
InChIKeyDURNFEIZIYTKLU-REUBFRLUSA-N
MW494.63 g/mol
LogP4.41
Rot. Bonds5

About [(8R,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

[(8R,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 54667568) has the molecular formula C28H31FN2O3S and a molecular weight of 494.63 g/mol. Its IUPAC name is [(8R,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8R,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID54667568
Molecular FormulaC28H31FN2O3S
Molecular Weight494.63 g/mol
Exact Mass494.20
IUPAC Name[(8R,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCc1ccccc1S(=O)(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C1
InChIInChI=1S/C28H31FN2O3S/c1-20-7-2-3-10-27(20)35(33,34)30-15-4-5-16-31-25(18-30)28(26(31)19-32)22-13-11-21(12-14-22)23-8-6-9-24(29)17-23/h2-3,6-14,17,25-26,28,32H,4-5,15-16,18-19H2,1H3/t25-,26+,28-/m0/s1
InChIKeyDURNFEIZIYTKLU-REUBFRLUSA-N
XLogP4.41
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(8R,9S,10R)-6-(2-fluorophenyl)sulfonyl-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666529
((8R,9S,10S)-9-(3'-methyl-[1,1'-biphenyl]-4-yl)-6-(o-tolylsulfonyl)-1,6-diazabicyclo[6.2.0]decan-10-yl)methanol
CID 54668961
[(8R,9S,10R)-9-[4-(cyclohexen-1-yl)phenyl]-6-(4-fluorophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667177
[(8R,9S,10R)-6-benzylsulfonyl-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667987
[(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-(2',3'-dimethyl-[1,1'-biphenyl]-4-yl)-6-((2-(trifluoromethyl)phenyl)sulfonyl)-1,6-diazabicyclo[6.2.0]decan-10-yl)methanol
CID 135212778
((8R,9S,10S)-9-(2'-methyl-[1,1'-biphenyl]-4-yl)-6-(methylsulfonyl)-1,6-diazabicyclo[6.2.0]decan-10-yl)methanol
CID 54667689
((8R,9S,10S)-6-(ethylsulfonyl)-9-(2'-methyl-[1,1'-biphenyl]-4-yl)-1,6-diazabicyclo[6.2.0]decan-10-yl)methanol
CID 54668276
((8R,9S,10S)-9-([1,1'-biphenyl]-4-yl)-6-(o-tolylsulfonyl)-1,6-diazabicyclo[6.2.0]decan-10-yl)methanol
CID 54669345
[(8R,9S,10R)-9-[4-(2-methylphenyl)phenyl]-6-(phenylmethyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666514
[(8R,9S,10R)-9-[4-(4-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667742
[(8R,9S,10R)-9-[4-(3-methylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54668959

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(8R,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 54667568) is [(8R,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(8R,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8R,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is Cc1ccccc1S(=O)(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C1.
What is the InChIKey of [(8R,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is DURNFEIZIYTKLU-REUBFRLUSA-N. The full InChI is InChI=1S/C28H31FN2O3S/c1-20-7-2-3-10-27(20)35(33,34)30-15-4-5-16-31-25(18-30)28(26(31)19-32)22-13-11-21(12-14-22)23-8-6-9-24(29)17-23/h2-3,6-14,17,25-26,28,32H,4-5,15-16,18-19H2,1H3/t25-,26+,28-/m0/s1.
What are the key properties of [(8R,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8R,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 494.63 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 54667568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).