[(8R,9R,10R)-6-(2-fluorophenyl)sulfonyl-9-(4-pyrimidin-5-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

C25H27FN4O3S — CID 54667495

IUPAC[(8R,9R,10R)-6-(2-fluorophenyl)sulfonyl-9-(4-pyrimidin-5-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESO=S(=O)(c1ccccc1F)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4cncnc4)cc3)[C@@H]2C1
InChIInChI=1S/C25H27FN4O3S/c26-21-5-1-2-6-24(21)34(32,33)29-11-3-4-12-30-22(15-29)25(23(30)16-31)19-9-7-18(8-10-19)20-13-27-17-28-14-20/h1-2,5-10,13-14,17,22-23,25,31H,3-4,11-12,15-16H2/t22-,23-,25+/m0/s1
InChIKeyVAWNBAXFQKIPFB-SONWIMMPSA-N
MW482.58 g/mol
LogP2.90
Rot. Bonds5

About [(8R,9R,10R)-6-(2-fluorophenyl)sulfonyl-9-(4-pyrimidin-5-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

[(8R,9R,10R)-6-(2-fluorophenyl)sulfonyl-9-(4-pyrimidin-5-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 54667495) has the molecular formula C25H27FN4O3S and a molecular weight of 482.58 g/mol. Its IUPAC name is [(8R,9R,10R)-6-(2-fluorophenyl)sulfonyl-9-(4-pyrimidin-5-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8R,9R,10R)-6-(2-fluorophenyl)sulfonyl-9-(4-pyrimidin-5-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID54667495
Molecular FormulaC25H27FN4O3S
Molecular Weight482.58 g/mol
Exact Mass482.18
IUPAC Name[(8R,9R,10R)-6-(2-fluorophenyl)sulfonyl-9-(4-pyrimidin-5-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESO=S(=O)(c1ccccc1F)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4cncnc4)cc3)[C@@H]2C1
InChIInChI=1S/C25H27FN4O3S/c26-21-5-1-2-6-24(21)34(32,33)29-11-3-4-12-30-22(15-29)25(23(30)16-31)19-9-7-18(8-10-19)20-13-27-17-28-14-20/h1-2,5-10,13-14,17,22-23,25,31H,3-4,11-12,15-16H2/t22-,23-,25+/m0/s1
InChIKeyVAWNBAXFQKIPFB-SONWIMMPSA-N
XLogP2.90
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(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,9S,10R)-6-(2-methylphenyl)sulfonyl-9-(4-pyrimidin-5-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54668813
[(8S,9S,10R)-6-(4-fluorophenyl)sulfonyl-9-(4-pyrimidin-5-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666439
[(8R,9S,10S)-6-(2-fluorophenyl)sulfonyl-9-[4-(3-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666532
[(8S,9R,10R)-6-(2-methylphenyl)sulfonyl-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666823
[(9S,10S)-9-[4-(3-fluorophenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 135209513
[(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)-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
[(9S,10S)-9-[4-(3,4-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 135209504
[(8R,9S,10S)-9-[4-(3,5-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 122651324
[(8R,9R,10S)-6-ethylsulfonyl-9-(4-phenylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667707

Frequently Asked Questions

What is the IUPAC name of [(8R,9R,10R)-6-(2-fluorophenyl)sulfonyl-9-(4-pyrimidin-5-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(8R,9R,10R)-6-(2-fluorophenyl)sulfonyl-9-(4-pyrimidin-5-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 54667495) is [(8R,9R,10R)-6-(2-fluorophenyl)sulfonyl-9-(4-pyrimidin-5-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(8R,9R,10R)-6-(2-fluorophenyl)sulfonyl-9-(4-pyrimidin-5-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8R,9R,10R)-6-(2-fluorophenyl)sulfonyl-9-(4-pyrimidin-5-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is O=S(=O)(c1ccccc1F)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4cncnc4)cc3)[C@@H]2C1.
What is the InChIKey of [(8R,9R,10R)-6-(2-fluorophenyl)sulfonyl-9-(4-pyrimidin-5-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is VAWNBAXFQKIPFB-SONWIMMPSA-N. The full InChI is InChI=1S/C25H27FN4O3S/c26-21-5-1-2-6-24(21)34(32,33)29-11-3-4-12-30-22(15-29)25(23(30)16-31)19-9-7-18(8-10-19)20-13-27-17-28-14-20/h1-2,5-10,13-14,17,22-23,25,31H,3-4,11-12,15-16H2/t22-,23-,25+/m0/s1.
What are the key properties of [(8R,9R,10R)-6-(2-fluorophenyl)sulfonyl-9-(4-pyrimidin-5-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8R,9R,10R)-6-(2-fluorophenyl)sulfonyl-9-(4-pyrimidin-5-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 482.58 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9R,10R)-6-(2-fluorophenyl)sulfonyl-9-(4-pyrimidin-5-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 54667495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).