(5R)-5-[(1R,5S)-6-(3-ethyl-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-1,3-oxazocan-2-one

C20H25FN2O3 — CID 166718734

IUPAC(5R)-5-[(1R,5S)-6-(3-ethyl-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-1,3-oxazocan-2-one
SMILESCCc1cc(C2[C@H]3CN(C(=O)[C@@H]4CCCOC(=O)NC4)C[C@@H]23)ccc1F
InChIInChI=1S/C20H25FN2O3/c1-2-12-8-13(5-6-17(12)21)18-15-10-23(11-16(15)18)19(24)14-4-3-7-26-20(25)22-9-14/h5-6,8,14-16,18H,2-4,7,9-11H2,1H3,(H,22,25)/t14-,15-,16+,18?/m1/s1
InChIKeyGWDGPHZMASQGCH-LTBNCBHWSA-N
MW360.43 g/mol
LogP2.70
Rot. Bonds3

About (5R)-5-[(1R,5S)-6-(3-ethyl-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-1,3-oxazocan-2-one

(5R)-5-[(1R,5S)-6-(3-ethyl-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-1,3-oxazocan-2-one (PubChem CID 166718734) has the molecular formula C20H25FN2O3 and a molecular weight of 360.43 g/mol. Its IUPAC name is (5R)-5-[(1R,5S)-6-(3-ethyl-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-1,3-oxazocan-2-one.

Molecular Properties

Compound Name(5R)-5-[(1R,5S)-6-(3-ethyl-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-1,3-oxazocan-2-one
PubChem CID166718734
Molecular FormulaC20H25FN2O3
Molecular Weight360.43 g/mol
Exact Mass360.18
IUPAC Name(5R)-5-[(1R,5S)-6-(3-ethyl-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-1,3-oxazocan-2-one
SMILESCCc1cc(C2[C@H]3CN(C(=O)[C@@H]4CCCOC(=O)NC4)C[C@@H]23)ccc1F
InChIInChI=1S/C20H25FN2O3/c1-2-12-8-13(5-6-17(12)21)18-15-10-23(11-16(15)18)19(24)14-4-3-7-26-20(25)22-9-14/h5-6,8,14-16,18H,2-4,7,9-11H2,1H3,(H,22,25)/t14-,15-,16+,18?/m1/s1
InChIKeyGWDGPHZMASQGCH-LTBNCBHWSA-N
XLogP2.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5R)-5-[(1R,5S)-6-(3-ethyl-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-1,3-oxazocan-2-one with MolForge

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Related Compounds

2-[4-(3-ethyl-4-fluorophenyl)piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 156864285
2-(3-ethyl-4-fluorophenyl)pyrrolidine
CID 117284037
(5S)-5-[(2R)-2-(4-fluorophenyl)morpholine-4-carbonyl]piperidin-2-one
CID 94159203
[2-(4-fluorophenyl)morpholin-4-yl]-piperidin-3-ylmethanone
CID 60963365
[2-(4-chlorophenyl)morpholin-4-yl]-pyrrolidin-3-ylmethanone
CID 63005450
(4R,5S)-2-(cyclopropanecarbonyl)-4-(3,4-difluorophenyl)-2,6-diazaspiro[4.5]decan-7-one
CID 92568241
5-[4-(4-fluoro-3-hydroxybenzoyl)-1,4-diazepane-1-carbonyl]piperidin-2-one
CID 134711093
[(3R)-3-(4-fluorophenyl)azepan-1-yl]-(oxan-4-yl)methanone
CID 99876618
3-(4-fluoro-3-methylphenyl)pyrrolidine-1-carboxylic acid
CID 175474650
1-[(3S)-3-[(2R)-2-(4-fluorophenyl)morpholine-4-carbonyl]piperidin-1-yl]ethanone
CID 94037830
1-[4-[1-(cyclopropanecarbonyl)-5-(4-fluoro-3-methylphenyl)piperidine-3-carbonyl]piperazin-1-yl]ethanone
CID 42866451
1-(cyclopropanecarbonyl)-5-(3,4-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]piperidine-3-carboxamide
CID 42865379

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(1R,5S)-6-(3-ethyl-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-1,3-oxazocan-2-one?
The IUPAC name of (5R)-5-[(1R,5S)-6-(3-ethyl-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-1,3-oxazocan-2-one (CID 166718734) is (5R)-5-[(1R,5S)-6-(3-ethyl-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-1,3-oxazocan-2-one.
What is the SMILES notation for (5R)-5-[(1R,5S)-6-(3-ethyl-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-1,3-oxazocan-2-one?
The canonical SMILES for (5R)-5-[(1R,5S)-6-(3-ethyl-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-1,3-oxazocan-2-one is CCc1cc(C2[C@H]3CN(C(=O)[C@@H]4CCCOC(=O)NC4)C[C@@H]23)ccc1F.
What is the InChIKey of (5R)-5-[(1R,5S)-6-(3-ethyl-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-1,3-oxazocan-2-one?
The InChIKey is GWDGPHZMASQGCH-LTBNCBHWSA-N. The full InChI is InChI=1S/C20H25FN2O3/c1-2-12-8-13(5-6-17(12)21)18-15-10-23(11-16(15)18)19(24)14-4-3-7-26-20(25)22-9-14/h5-6,8,14-16,18H,2-4,7,9-11H2,1H3,(H,22,25)/t14-,15-,16+,18?/m1/s1.
What are the key properties of (5R)-5-[(1R,5S)-6-(3-ethyl-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-1,3-oxazocan-2-one?
(5R)-5-[(1R,5S)-6-(3-ethyl-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-1,3-oxazocan-2-one has a molecular weight of 360.43 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(1R,5S)-6-(3-ethyl-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-1,3-oxazocan-2-one is sourced from PubChem (CID 166718734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).