[(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

C27H31F3N2O2 — CID 54666898

IUPAC[(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
SMILESCOc1ccccc1C#Cc1ccc([C@H]2[C@H](CO)N3CCCCN(CCC(F)(F)F)C[C@@H]23)cc1
InChIInChI=1S/C27H31F3N2O2/c1-34-25-7-3-2-6-21(25)11-8-20-9-12-22(13-10-20)26-23-18-31(17-14-27(28,29)30)15-4-5-16-32(23)24(26)19-33/h2-3,6-7,9-10,12-13,23-24,26,33H,4-5,14-19H2,1H3/t23-,24-,26+/m0/s1
InChIKeyQKINXIGIIZMJGG-KYPHJKQUSA-N
MW472.55 g/mol
LogP4.27
Rot. Bonds5

About [(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

[(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 (PubChem CID 54666898) has the molecular formula C27H31F3N2O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID54666898
Molecular FormulaC27H31F3N2O2
Molecular Weight472.55 g/mol
Exact Mass472.23
IUPAC Name[(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
SMILESCOc1ccccc1C#Cc1ccc([C@H]2[C@H](CO)N3CCCCN(CCC(F)(F)F)C[C@@H]23)cc1
InChIInChI=1S/C27H31F3N2O2/c1-34-25-7-3-2-6-21(25)11-8-20-9-12-22(13-10-20)26-23-18-31(17-14-27(28,29)30)15-4-5-16-32(23)24(26)19-33/h2-3,6-7,9-10,12-13,23-24,26,33H,4-5,14-19H2,1H3/t23-,24-,26+/m0/s1
InChIKeyQKINXIGIIZMJGG-KYPHJKQUSA-N
XLogP4.27
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(8R,9S,10R)-9-[4-(2-cyclopropylethynyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669412
[(8S,9S,10R)-9-[4-(2-cyclopropylethynyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54669419
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
[(8S,9S,10R)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667239
[(8R,9R,10S)-9-[4-[2-(2-fluorophenyl)ethynyl]phenyl]-6-methyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667243
[(8R,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54666739
4-[4-[(8R,9S,10R)-10-(hydroxymethyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
CID 54667224
4-[4-[(8R,9S,10S)-10-(hydroxymethyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
CID 54667227
3-[4-[(8S,9R,10S)-10-(hydroxymethyl)-6-(3,3,3-trifluoropropyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
CID 54668988
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-(4-methoxyphenyl)ethynyl]phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
CID 54667724

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccccc1C#Cc1ccc([C@H]2[C@H](CO)N3CCCCN(CCC(F)(F)F)C[C@@H]23)cc1.
What is the InChIKey of [(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?
The InChIKey is QKINXIGIIZMJGG-KYPHJKQUSA-N. The full InChI is InChI=1S/C27H31F3N2O2/c1-34-25-7-3-2-6-21(25)11-8-20-9-12-22(13-10-20)26-23-18-31(17-14-27(28,29)30)15-4-5-16-32(23)24(26)19-33/h2-3,6-7,9-10,12-13,23-24,26,33H,4-5,14-19H2,1H3/t23-,24-,26+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 472.55 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 54666898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).