3-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one

C19H26ClN3O3 — CID 87054820

IUPAC3-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1CCC(N2CCCN(C(=O)c3cccc(Cl)c3)CC2)C1=O
InChIInChI=1S/C19H26ClN3O3/c1-26-13-12-23-9-6-17(19(23)25)21-7-3-8-22(11-10-21)18(24)15-4-2-5-16(20)14-15/h2,4-5,14,17H,3,6-13H2,1H3
InChIKeyAKHWHRHFOKCRNM-UHFFFAOYSA-N
MW379.89 g/mol
LogP1.74
Rot. Bonds5

About 3-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one

3-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one (PubChem CID 87054820) has the molecular formula C19H26ClN3O3 and a molecular weight of 379.89 g/mol. Its IUPAC name is 3-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
PubChem CID87054820
Molecular FormulaC19H26ClN3O3
Molecular Weight379.89 g/mol
Exact Mass379.17
IUPAC Name3-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCOCCN1CCC(N2CCCN(C(=O)c3cccc(Cl)c3)CC2)C1=O
InChIInChI=1S/C19H26ClN3O3/c1-26-13-12-23-9-6-17(19(23)25)21-7-3-8-22(11-10-21)18(24)15-4-2-5-16(20)14-15/h2,4-5,14,17H,3,6-13H2,1H3
InChIKeyAKHWHRHFOKCRNM-UHFFFAOYSA-N
XLogP1.74
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-Chlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 6468437
(3-Chlorophenyl)[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]methanone
CID 3700490
N1-((3-(4-chlorobenzoyl)oxazolidin-2-yl)methyl)-N2-(2-methoxyethyl)oxalamide
CID 12005802
ethyl (1R,5S)-3-[2-[(3-chlorobenzoyl)amino]ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70692024
3-Chloro-5-fluoro-N-{(exo)-8-[(2-methoxy-1,1-dimethylethyl) carbamoyl]methyl-8-azabicyclo[3.2.1]octan-3-yl}methylbenzamide
CID 126736687
3-[4-(2-Chlorobenzoyl)-1,4-diazepan-1-YL]-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
CID 53195107
(S)-N-benzyl-1-((S)-1-(3-chlorobenzoyl)pyrrolidine-2-carbonyl)-N-methylpyrrolidine-2-carboxamide
CID 50944109
N-[[(3S,5S)-3-(2-aminoethyl)-1-(2-ethylbutyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-chloro-4-fluorobenzamide
CID 57854282
3-(p-Chlorobenzoyl)-8-methyl-3,8-diazabicyclo(3.2.1)octane
CID 42246
3,8-Diazabicyclo(3.2.1)octane, 8-(p-chlorobenzoyl)-3-methyl-
CID 45841
1-(3-Chlorobenzoyl)-4-(1-hydroxy-4-methylpentan-2-yl)-1,4-diazepan-5-one
CID 9547754
1-(4-Chlorobenzoyl)-4-(1-hydroxy-4-methylpentan-2-yl)-1,4-diazepan-5-one
CID 9547757

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The IUPAC name of 3-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one (CID 87054820) is 3-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one is COCCN1CCC(N2CCCN(C(=O)c3cccc(Cl)c3)CC2)C1=O.
What is the InChIKey of 3-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The InChIKey is AKHWHRHFOKCRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O3/c1-26-13-12-23-9-6-17(19(23)25)21-7-3-8-22(11-10-21)18(24)15-4-2-5-16(20)14-15/h2,4-5,14,17H,3,6-13H2,1H3.
What are the key properties of 3-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
3-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one has a molecular weight of 379.89 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one is sourced from PubChem (CID 87054820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).