1-(4-chlorophenyl)-3-(2-pyridin-4-ylazepane-1-carbonyl)pyrrolidin-2-one

C22H24ClN3O2 — CID 86829334

IUPAC1-(4-chlorophenyl)-3-(2-pyridin-4-ylazepane-1-carbonyl)pyrrolidin-2-one
SMILESO=C1C(C(=O)N2CCCCCC2c2ccncc2)CCN1c1ccc(Cl)cc1
InChIInChI=1S/C22H24ClN3O2/c23-17-5-7-18(8-6-17)25-15-11-19(21(25)27)22(28)26-14-3-1-2-4-20(26)16-9-12-24-13-10-16/h5-10,12-13,19-20H,1-4,11,14-15H2
InChIKeyPBPOCNZBZYTKED-UHFFFAOYSA-N
MW397.91 g/mol
LogP4.23
Rot. Bonds3

About 1-(4-chlorophenyl)-3-(2-pyridin-4-ylazepane-1-carbonyl)pyrrolidin-2-one

1-(4-chlorophenyl)-3-(2-pyridin-4-ylazepane-1-carbonyl)pyrrolidin-2-one (PubChem CID 86829334) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(2-pyridin-4-ylazepane-1-carbonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(2-pyridin-4-ylazepane-1-carbonyl)pyrrolidin-2-one
PubChem CID86829334
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name1-(4-chlorophenyl)-3-(2-pyridin-4-ylazepane-1-carbonyl)pyrrolidin-2-one
SMILESO=C1C(C(=O)N2CCCCCC2c2ccncc2)CCN1c1ccc(Cl)cc1
InChIInChI=1S/C22H24ClN3O2/c23-17-5-7-18(8-6-17)25-15-11-19(21(25)27)22(28)26-14-3-1-2-4-20(26)16-9-12-24-13-10-16/h5-10,12-13,19-20H,1-4,11,14-15H2
InChIKeyPBPOCNZBZYTKED-UHFFFAOYSA-N
XLogP4.23
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 124703381
1-[1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354042
(3S)-1-(4-chlorophenyl)-N-cyclooctyl-2-oxopyrrolidine-3-carboxamide
CID 94079940
cyclobutyl-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 42939217
methyl 2-[[2-(4-chlorophenyl)azepane-1-carbonyl]amino]acetate
CID 50947815
(5-chloro-1-benzofuran-2-yl)-(2-pyridin-4-ylazepan-1-yl)methanone
CID 55764469
1-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 110903002
(2-chloro-4,5-difluorophenyl)-(2-pyridin-4-ylazepan-1-yl)methanone
CID 55764729
[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-(2-pyridin-4-ylazepan-1-yl)methanone
CID 55764495
1-(3,4-dichlorophenyl)-3-(2-thiophen-2-ylpyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 71937937
[(2S)-1,1-dioxothian-2-yl]-[(2R)-2-pyridin-4-ylazepan-1-yl]methanone
CID 97352110
(3S)-4-[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]morpholine-3-carboxylic acid
CID 125150923

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(2-pyridin-4-ylazepane-1-carbonyl)pyrrolidin-2-one?
The IUPAC name of 1-(4-chlorophenyl)-3-(2-pyridin-4-ylazepane-1-carbonyl)pyrrolidin-2-one (CID 86829334) is 1-(4-chlorophenyl)-3-(2-pyridin-4-ylazepane-1-carbonyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(2-pyridin-4-ylazepane-1-carbonyl)pyrrolidin-2-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-(2-pyridin-4-ylazepane-1-carbonyl)pyrrolidin-2-one is O=C1C(C(=O)N2CCCCCC2c2ccncc2)CCN1c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(2-pyridin-4-ylazepane-1-carbonyl)pyrrolidin-2-one?
The InChIKey is PBPOCNZBZYTKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c23-17-5-7-18(8-6-17)25-15-11-19(21(25)27)22(28)26-14-3-1-2-4-20(26)16-9-12-24-13-10-16/h5-10,12-13,19-20H,1-4,11,14-15H2.
What are the key properties of 1-(4-chlorophenyl)-3-(2-pyridin-4-ylazepane-1-carbonyl)pyrrolidin-2-one?
1-(4-chlorophenyl)-3-(2-pyridin-4-ylazepane-1-carbonyl)pyrrolidin-2-one has a molecular weight of 397.91 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(2-pyridin-4-ylazepane-1-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 86829334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).