1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-5-chlorophenyl]pyrrolidin-2-one

C23H31ClN4O3 — CID 55441070

IUPAC1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-5-chlorophenyl]pyrrolidin-2-one
SMILESO=C(CN1CCN(C(=O)c2ccc(Cl)cc2N2CCCC2=O)CC1)N1CCCCCC1
InChIInChI=1S/C23H31ClN4O3/c24-18-7-8-19(20(16-18)28-11-5-6-21(28)29)23(31)27-14-12-25(13-15-27)17-22(30)26-9-3-1-2-4-10-26/h7-8,16H,1-6,9-15,17H2
InChIKeyRKRWTPNFCGRXQS-UHFFFAOYSA-N
MW446.98 g/mol
LogP2.63
Rot. Bonds4

About 1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-5-chlorophenyl]pyrrolidin-2-one

1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-5-chlorophenyl]pyrrolidin-2-one (PubChem CID 55441070) has the molecular formula C23H31ClN4O3 and a molecular weight of 446.98 g/mol. Its IUPAC name is 1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-5-chlorophenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-5-chlorophenyl]pyrrolidin-2-one
PubChem CID55441070
Molecular FormulaC23H31ClN4O3
Molecular Weight446.98 g/mol
Exact Mass446.21
IUPAC Name1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-5-chlorophenyl]pyrrolidin-2-one
SMILESO=C(CN1CCN(C(=O)c2ccc(Cl)cc2N2CCCC2=O)CC1)N1CCCCCC1
InChIInChI=1S/C23H31ClN4O3/c24-18-7-8-19(20(16-18)28-11-5-6-21(28)29)23(31)27-14-12-25(13-15-27)17-22(30)26-9-3-1-2-4-10-26/h7-8,16H,1-6,9-15,17H2
InChIKeyRKRWTPNFCGRXQS-UHFFFAOYSA-N
XLogP2.63
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-5-chlorophenyl]pyrrolidin-2-one with MolForge

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Related Compounds

1-[5-chloro-2-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 30739774
1-[4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 27744247
4-chloro-2-(2-oxopyrrolidin-1-yl)-N-piperidin-1-ylbenzamide
CID 9083960
1-[5-chloro-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 26002759
1-[5-chloro-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 45353925
2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 30543785
1-[2-[4-(3-acetylphenyl)sulfonylpiperazine-1-carbonyl]-5-chlorophenyl]pyrrolidin-2-one
CID 55480050
2-[4-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 24643670
2-[4-(4-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823558
2-[4-[5-(4-chlorophenyl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 24643673
5-chloro-2-(2-oxopyrrolidin-1-yl)benzoic acid
CID 16772914
2-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 120640613

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-5-chlorophenyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-5-chlorophenyl]pyrrolidin-2-one (CID 55441070) is 1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-5-chlorophenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-5-chlorophenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-5-chlorophenyl]pyrrolidin-2-one is O=C(CN1CCN(C(=O)c2ccc(Cl)cc2N2CCCC2=O)CC1)N1CCCCCC1.
What is the InChIKey of 1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-5-chlorophenyl]pyrrolidin-2-one?
The InChIKey is RKRWTPNFCGRXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O3/c24-18-7-8-19(20(16-18)28-11-5-6-21(28)29)23(31)27-14-12-25(13-15-27)17-22(30)26-9-3-1-2-4-10-26/h7-8,16H,1-6,9-15,17H2.
What are the key properties of 1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-5-chlorophenyl]pyrrolidin-2-one?
1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-5-chlorophenyl]pyrrolidin-2-one has a molecular weight of 446.98 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-5-chlorophenyl]pyrrolidin-2-one is sourced from PubChem (CID 55441070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).