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

C24H27FN2O — CID 54667239

IUPAC[(8S,9S,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCN1CCCCN2[C@H](C1)[C@H](c1ccc(C#Cc3ccccc3F)cc1)[C@@H]2CO
InChIInChI=1S/C24H27FN2O/c1-26-14-4-5-15-27-22(16-26)24(23(27)17-28)20-12-9-18(10-13-20)8-11-19-6-2-3-7-21(19)25/h2-3,6-7,9-10,12-13,22-24,28H,4-5,14-17H2,1H3/t22-,23+,24+/m1/s1
InChIKeyXOKMPFCSEYGAFJ-SGNDLWITSA-N
MW378.49 g/mol
LogP3.08
Rot. Bonds2

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

[(8S,9S,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 54667239) has the molecular formula C24H27FN2O and a molecular weight of 378.49 g/mol. Its IUPAC name is [(8S,9S,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

Compound Name[(8S,9S,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
PubChem CID54667239
Molecular FormulaC24H27FN2O
Molecular Weight378.49 g/mol
Exact Mass378.21
IUPAC Name[(8S,9S,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
SMILESCN1CCCCN2[C@H](C1)[C@H](c1ccc(C#Cc3ccccc3F)cc1)[C@@H]2CO
InChIInChI=1S/C24H27FN2O/c1-26-14-4-5-15-27-22(16-26)24(23(27)17-28)20-12-9-18(10-13-20)8-11-19-6-2-3-7-21(19)25/h2-3,6-7,9-10,12-13,22-24,28H,4-5,14-17H2,1H3/t22-,23+,24+/m1/s1
InChIKeyXOKMPFCSEYGAFJ-SGNDLWITSA-N
XLogP3.08
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(8R,9R,10S)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667243
1-[(8S,9R,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]propan-1-one
CID 54667654
1-[(8S,9S,10S)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]propan-1-one
CID 54667652
(8R,9S,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667323
(8S,9R,10S)-N-(2-fluorophenyl)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54668938
[(8R,9R,10R)-9-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666898
1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-phenylethanone
CID 54668922
(8R,9S,10S)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54668225
(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54668226
cyclopentyl-[(8R,9R,10S)-10-(hydroxymethyl)-9-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54669544
(8R,9R,10S)-N-(2-fluorophenyl)-10-(hydroxymethyl)-9-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667667
[(8S,9R,10S)-6-methyl-9-[4-[(E)-prop-1-enyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667253

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The IUPAC name of [(8S,9S,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 54667239) is [(8S,9S,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.
What is the SMILES notation for [(8S,9S,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The canonical SMILES for [(8S,9S,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is CN1CCCCN2[C@H](C1)[C@H](c1ccc(C#Cc3ccccc3F)cc1)[C@@H]2CO.
What is the InChIKey of [(8S,9S,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
The InChIKey is XOKMPFCSEYGAFJ-SGNDLWITSA-N. The full InChI is InChI=1S/C24H27FN2O/c1-26-14-4-5-15-27-22(16-26)24(23(27)17-28)20-12-9-18(10-13-20)8-11-19-6-2-3-7-21(19)25/h2-3,6-7,9-10,12-13,22-24,28H,4-5,14-17H2,1H3/t22-,23+,24+/m1/s1.
What are the key properties of [(8S,9S,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?
[(8S,9S,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 378.49 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 54667239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).