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

C25H29FN4O3S — CID 54667861

IUPAC[(8S,9S,10R)-9-[4-(2-fluorophenyl)phenyl]-6-(1-methylimidazol-4-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCn1cnc(S(=O)(=O)N2CCCCN3[C@H](C2)[C@H](c2ccc(-c4ccccc4F)cc2)[C@@H]3CO)c1
InChIInChI=1S/C25H29FN4O3S/c1-28-15-24(27-17-28)34(32,33)29-12-4-5-13-30-22(14-29)25(23(30)16-31)19-10-8-18(9-11-19)20-6-2-3-7-21(20)26/h2-3,6-11,15,17,22-23,25,31H,4-5,12-14,16H2,1H3/t22-,23+,25+/m1/s1
InChIKeyOCCYCJPDBOZLNG-CUYJMHBOSA-N
MW484.60 g/mol
LogP2.84
Rot. Bonds5

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

[(8S,9S,10R)-9-[4-(2-fluorophenyl)phenyl]-6-(1-methylimidazol-4-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 54667861) has the molecular formula C25H29FN4O3S and a molecular weight of 484.60 g/mol. Its IUPAC name is [(8S,9S,10R)-9-[4-(2-fluorophenyl)phenyl]-6-(1-methylimidazol-4-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8S,9S,10R)-9-[4-(2-fluorophenyl)phenyl]-6-(1-methylimidazol-4-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID54667861
Molecular FormulaC25H29FN4O3S
Molecular Weight484.60 g/mol
Exact Mass484.19
IUPAC Name[(8S,9S,10R)-9-[4-(2-fluorophenyl)phenyl]-6-(1-methylimidazol-4-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCn1cnc(S(=O)(=O)N2CCCCN3[C@H](C2)[C@H](c2ccc(-c4ccccc4F)cc2)[C@@H]3CO)c1
InChIInChI=1S/C25H29FN4O3S/c1-28-15-24(27-17-28)34(32,33)29-12-4-5-13-30-22(14-29)25(23(30)16-31)19-10-8-18(9-11-19)20-6-2-3-7-21(20)26/h2-3,6-11,15,17,22-23,25,31H,4-5,12-14,16H2,1H3/t22-,23+,25+/m1/s1
InChIKeyOCCYCJPDBOZLNG-CUYJMHBOSA-N
XLogP2.84
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(8S,9R,10S)-6-(1-methylimidazol-4-yl)sulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54668667
[(8R,9S,10R)-9-[4-(3-fluorophenyl)phenyl]-6-(1-methylimidazol-4-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667261
(8S,10S)-10-(methoxymethyl)-6-(1-methylimidazol-4-yl)sulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decane
CID 135212800
[(8S,9S,10R)-9-[4-(2-fluorophenyl)phenyl]-6-(4-fluorophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669319
[(8R,9S,10S)-6-(4-fluorophenyl)sulfonyl-9-[4-(2-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667471
[(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,9S,10S)-6-(2-fluorophenyl)sulfonyl-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666532
[(8R,9R,10S)-6-ethylsulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667707
[(8S,9R,10S)-9-[4-(4-methylphenyl)phenyl]-6-(3-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669359

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R)-9-[4-(2-fluorophenyl)phenyl]-6-(1-methylimidazol-4-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(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) is [(8S,9S,10R)-9-[4-(2-fluorophenyl)phenyl]-6-(1-methylimidazol-4-yl)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-(1-methylimidazol-4-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8S,9S,10R)-9-[4-(2-fluorophenyl)phenyl]-6-(1-methylimidazol-4-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is Cn1cnc(S(=O)(=O)N2CCCCN3[C@H](C2)[C@H](c2ccc(-c4ccccc4F)cc2)[C@@H]3CO)c1.
What is the InChIKey of [(8S,9S,10R)-9-[4-(2-fluorophenyl)phenyl]-6-(1-methylimidazol-4-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is OCCYCJPDBOZLNG-CUYJMHBOSA-N. The full InChI is InChI=1S/C25H29FN4O3S/c1-28-15-24(27-17-28)34(32,33)29-12-4-5-13-30-22(14-29)25(23(30)16-31)19-10-8-18(9-11-19)20-6-2-3-7-21(20)26/h2-3,6-11,15,17,22-23,25,31H,4-5,12-14,16H2,1H3/t22-,23+,25+/m1/s1.
What are the key properties of [(8S,9S,10R)-9-[4-(2-fluorophenyl)phenyl]-6-(1-methylimidazol-4-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8S,9S,10R)-9-[4-(2-fluorophenyl)phenyl]-6-(1-methylimidazol-4-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 484.60 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R)-9-[4-(2-fluorophenyl)phenyl]-6-(1-methylimidazol-4-yl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 54667861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).