cyclobutyl-[(8S,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone

C26H31FN2O2 — CID 54666808

IUPACcyclobutyl-[(8S,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
SMILESO=C(C1CCC1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4cccc(F)c4)cc3)[C@H]2C1
InChIInChI=1S/C26H31FN2O2/c27-22-8-4-7-21(15-22)18-9-11-19(12-10-18)25-23-16-28(26(31)20-5-3-6-20)13-1-2-14-29(23)24(25)17-30/h4,7-12,15,20,23-25,30H,1-3,5-6,13-14,16-17H2/t23-,24-,25+/m1/s1
InChIKeyNPXWAHHKOIONJD-SDHSZQHLSA-N
MW422.54 g/mol
LogP4.04
Rot. Bonds4

About cyclobutyl-[(8S,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone

cyclobutyl-[(8S,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone (PubChem CID 54666808) has the molecular formula C26H31FN2O2 and a molecular weight of 422.54 g/mol. Its IUPAC name is cyclobutyl-[(8S,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[(8S,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
PubChem CID54666808
Molecular FormulaC26H31FN2O2
Molecular Weight422.54 g/mol
Exact Mass422.24
IUPAC Namecyclobutyl-[(8S,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
SMILESO=C(C1CCC1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4cccc(F)c4)cc3)[C@H]2C1
InChIInChI=1S/C26H31FN2O2/c27-22-8-4-7-21(15-22)18-9-11-19(12-10-18)25-23-16-28(26(31)20-5-3-6-20)13-1-2-14-29(23)24(25)17-30/h4,7-12,15,20,23-25,30H,1-3,5-6,13-14,16-17H2/t23-,24-,25+/m1/s1
InChIKeyNPXWAHHKOIONJD-SDHSZQHLSA-N
XLogP4.04
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cyclopropyl-[(8R,9R,10R)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54669472
cyclobutyl-[(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methylphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 70701244
3-[4-[(8R,9R,10R)-6-(cyclopentanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
CID 54669528
cyclopentyl-[(8S,9R,10S)-10-(hydroxymethyl)-9-(4-pyridin-4-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54669428
(8R,9S,10R)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-N-(2-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667820
cyclopropyl-[(8R,9R,10S)-10-(hydroxymethyl)-9-(4-pyridin-4-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54669410
4-[4-[(8S,9S,10R)-6-(cyclobutanecarbonyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-N,N-dimethylbenzamide
CID 54669424
(3-fluorophenyl)-[(8R,9S,10R)-10-(hydroxymethyl)-9-(4-pyridin-3-ylphenyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone
CID 54668908
(8R,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-N-(3-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667404
(8S,9S,10S)-9-[4-(3-cyanophenyl)phenyl]-N-(3-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667398
(8S,9R,10R)-9-[4-(3-cyanophenyl)phenyl]-N-(3-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
CID 54667401
1-[(8S,9R,10S)-9-[4-(4-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]ethanone
CID 54668206

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[(8S,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?
The IUPAC name of cyclobutyl-[(8S,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone (CID 54666808) is cyclobutyl-[(8S,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone.
What is the SMILES notation for cyclobutyl-[(8S,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?
The canonical SMILES for cyclobutyl-[(8S,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone is O=C(C1CCC1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4cccc(F)c4)cc3)[C@H]2C1.
What is the InChIKey of cyclobutyl-[(8S,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?
The InChIKey is NPXWAHHKOIONJD-SDHSZQHLSA-N. The full InChI is InChI=1S/C26H31FN2O2/c27-22-8-4-7-21(15-22)18-9-11-19(12-10-18)25-23-16-28(26(31)20-5-3-6-20)13-1-2-14-29(23)24(25)17-30/h4,7-12,15,20,23-25,30H,1-3,5-6,13-14,16-17H2/t23-,24-,25+/m1/s1.
What are the key properties of cyclobutyl-[(8S,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone?
cyclobutyl-[(8S,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone has a molecular weight of 422.54 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[(8S,9S,10S)-9-[4-(3-fluorophenyl)phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone is sourced from PubChem (CID 54666808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).