(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepane-3-carboxamide

C20H22N2O3 — CID 69011862

IUPAC(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepane-3-carboxamide
SMILESNC(=O)[C@@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O
InChIInChI=1S/C20H22N2O3/c21-19(23)18-11-4-5-12-22(20(18)24)14-15-7-6-10-17(13-15)25-16-8-2-1-3-9-16/h1-3,6-10,13,18H,4-5,11-12,14H2,(H2,21,23)/t18-/m0/s1
InChIKeySKZJQBWPHJDWFM-SFHVURJKSA-N
MW338.41 g/mol
LogP3.09
Rot. Bonds5

About (3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepane-3-carboxamide

(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepane-3-carboxamide (PubChem CID 69011862) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is (3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepane-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepane-3-carboxamide
PubChem CID69011862
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepane-3-carboxamide
SMILESNC(=O)[C@@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O
InChIInChI=1S/C20H22N2O3/c21-19(23)18-11-4-5-12-22(20(18)24)14-15-7-6-10-17(13-15)25-16-8-2-1-3-9-16/h1-3,6-10,13,18H,4-5,11-12,14H2,(H2,21,23)/t18-/m0/s1
InChIKeySKZJQBWPHJDWFM-SFHVURJKSA-N
XLogP3.09
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-2-oxo-1-[(3-phenoxyphenyl)methyl]piperidine-3-carboxylate
CID 125490075
3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide
CID 91255942
(2S,3R)-3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide
CID 69065864
3-(cyclobutylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide
CID 91491146
(2S,3R)-2-butyl-3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]butanediamide
CID 69061117
(2S,3R)-2-butyl-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]butanediamide
CID 69062319
(2S,3S)-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-prop-2-enylbutanediamide
CID 135550509
ethyl 1-[(3-phenoxyphenyl)methyl]piperidine-2-carboxylate
CID 2838010
2-[(3-phenoxyphenyl)methyl]cyclohexan-1-amine
CID 82185960
N-cyclopentyl-3-(2-methylpropyl)-N'-[2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide
CID 23400123
ethyl 1-benzyl-2-oxopiperidine-3-carboxylate;hydrochloride
CID 70449395
(3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide
CID 89317569

Frequently Asked Questions

What is the IUPAC name of (3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepane-3-carboxamide?
The IUPAC name of (3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepane-3-carboxamide (CID 69011862) is (3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepane-3-carboxamide.
What is the SMILES notation for (3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepane-3-carboxamide?
The canonical SMILES for (3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepane-3-carboxamide is NC(=O)[C@@H]1CCCCN(Cc2cccc(Oc3ccccc3)c2)C1=O.
What is the InChIKey of (3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepane-3-carboxamide?
The InChIKey is SKZJQBWPHJDWFM-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22N2O3/c21-19(23)18-11-4-5-12-22(20(18)24)14-15-7-6-10-17(13-15)25-16-8-2-1-3-9-16/h1-3,6-10,13,18H,4-5,11-12,14H2,(H2,21,23)/t18-/m0/s1.
What are the key properties of (3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepane-3-carboxamide?
(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepane-3-carboxamide has a molecular weight of 338.41 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepane-3-carboxamide is sourced from PubChem (CID 69011862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).