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

C27H33FN2O3S — CID 54667177

IUPAC[(8R,9S,10R)-9-[4-(cyclohexen-1-yl)phenyl]-6-(4-fluorophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESO=S(=O)(c1ccc(F)cc1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(C4=CCCCC4)cc3)[C@@H]2C1
InChIInChI=1S/C27H33FN2O3S/c28-23-12-14-24(15-13-23)34(32,33)29-16-4-5-17-30-25(18-29)27(26(30)19-31)22-10-8-21(9-11-22)20-6-2-1-3-7-20/h6,8-15,25-27,31H,1-5,7,16-19H2/t25-,26-,27-/m0/s1
InChIKeyQUFWUTYVRFBXJH-QKDODKLFSA-N
MW484.64 g/mol
LogP4.40
Rot. Bonds5

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

[(8R,9S,10R)-9-[4-(cyclohexen-1-yl)phenyl]-6-(4-fluorophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 54667177) has the molecular formula C27H33FN2O3S and a molecular weight of 484.64 g/mol. Its IUPAC name is [(8R,9S,10R)-9-[4-(cyclohexen-1-yl)phenyl]-6-(4-fluorophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8R,9S,10R)-9-[4-(cyclohexen-1-yl)phenyl]-6-(4-fluorophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID54667177
Molecular FormulaC27H33FN2O3S
Molecular Weight484.64 g/mol
Exact Mass484.22
IUPAC Name[(8R,9S,10R)-9-[4-(cyclohexen-1-yl)phenyl]-6-(4-fluorophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESO=S(=O)(c1ccc(F)cc1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(C4=CCCCC4)cc3)[C@@H]2C1
InChIInChI=1S/C27H33FN2O3S/c28-23-12-14-24(15-13-23)34(32,33)29-16-4-5-17-30-25(18-29)27(26(30)19-31)22-10-8-21(9-11-22)20-6-2-1-3-7-20/h6,8-15,25-27,31H,1-5,7,16-19H2/t25-,26-,27-/m0/s1
InChIKeyQUFWUTYVRFBXJH-QKDODKLFSA-N
XLogP4.40
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 54.40
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'-fluoro-[1,1'-biphenyl]-4-yl)-6-(o-tolylsulfonyl)-1,6-diazabicyclo[6.2.0]decan-10-yl)methanol
CID 54667568
((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-(3-fluorophenyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666735
[(8R,9S,10R)-6-benzylsulfonyl-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667987
[(8S,9R,10S)-9-(4-phenylphenyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54668098
[(8R,9S,10R)-9-[4-(4-fluorophenyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54668781
[(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

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R)-9-[4-(cyclohexen-1-yl)phenyl]-6-(4-fluorophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(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) is [(8R,9S,10R)-9-[4-(cyclohexen-1-yl)phenyl]-6-(4-fluorophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(8R,9S,10R)-9-[4-(cyclohexen-1-yl)phenyl]-6-(4-fluorophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8R,9S,10R)-9-[4-(cyclohexen-1-yl)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](CO)[C@@H](c3ccc(C4=CCCCC4)cc3)[C@@H]2C1.
What is the InChIKey of [(8R,9S,10R)-9-[4-(cyclohexen-1-yl)phenyl]-6-(4-fluorophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is QUFWUTYVRFBXJH-QKDODKLFSA-N. The full InChI is InChI=1S/C27H33FN2O3S/c28-23-12-14-24(15-13-23)34(32,33)29-16-4-5-17-30-25(18-29)27(26(30)19-31)22-10-8-21(9-11-22)20-6-2-1-3-7-20/h6,8-15,25-27,31H,1-5,7,16-19H2/t25-,26-,27-/m0/s1.
What are the key properties of [(8R,9S,10R)-9-[4-(cyclohexen-1-yl)phenyl]-6-(4-fluorophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8R,9S,10R)-9-[4-(cyclohexen-1-yl)phenyl]-6-(4-fluorophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 484.64 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R)-9-[4-(cyclohexen-1-yl)phenyl]-6-(4-fluorophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 54667177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).