1-(3-chlorophenyl)-4-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

C24H26ClN3O3 — CID 55575327

IUPAC1-(3-chlorophenyl)-4-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESCc1cccc(C(=O)N2CCCN(C(=O)C3CC(=O)N(c4cccc(Cl)c4)C3)CC2)c1
InChIInChI=1S/C24H26ClN3O3/c1-17-5-2-6-18(13-17)23(30)26-9-4-10-27(12-11-26)24(31)19-14-22(29)28(16-19)21-8-3-7-20(25)15-21/h2-3,5-8,13,15,19H,4,9-12,14,16H2,1H3
InChIKeyPXZYWMWXOYECAJ-UHFFFAOYSA-N
MW439.94 g/mol
LogP3.38
Rot. Bonds3

About 1-(3-chlorophenyl)-4-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

1-(3-chlorophenyl)-4-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (PubChem CID 55575327) has the molecular formula C24H26ClN3O3 and a molecular weight of 439.94 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
PubChem CID55575327
Molecular FormulaC24H26ClN3O3
Molecular Weight439.94 g/mol
Exact Mass439.17
IUPAC Name1-(3-chlorophenyl)-4-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESCc1cccc(C(=O)N2CCCN(C(=O)C3CC(=O)N(c4cccc(Cl)c4)C3)CC2)c1
InChIInChI=1S/C24H26ClN3O3/c1-17-5-2-6-18(13-17)23(30)26-9-4-10-27(12-11-26)24(31)19-14-22(29)28(16-19)21-8-3-7-20(25)15-21/h2-3,5-8,13,15,19H,4,9-12,14,16H2,1H3
InChIKeyPXZYWMWXOYECAJ-UHFFFAOYSA-N
XLogP3.38
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-(3-chlorophenyl)pyrrolidin-2-one
CID 134035368
1-(3-methylphenyl)-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 17120609
(4S)-1-(3-chlorophenyl)-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 29134624
(4R)-1-(3-chlorophenyl)-4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 42582568
(4S)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 8550212
1-benzyl-4-[4-(3-methylbenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 108535494
(4R)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
CID 34365838
1-(3-bromophenyl)-4-[4-(3-methylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 46587894
1-(3-fluorophenyl)-4-[4-(3-methylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 113190156
3-[(4R)-4-(azepane-1-carbonyl)-2-oxopyrrolidin-1-yl]-N-(4-methylphenyl)benzamide
CID 95058184
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one
CID 17191849
(4S)-1-(3-methoxyphenyl)-4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 29136650

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-(3-chlorophenyl)-4-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (CID 55575327) is 1-(3-chlorophenyl)-4-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(3-chlorophenyl)-4-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-(3-chlorophenyl)-4-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is Cc1cccc(C(=O)N2CCCN(C(=O)C3CC(=O)N(c4cccc(Cl)c4)C3)CC2)c1.
What is the InChIKey of 1-(3-chlorophenyl)-4-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The InChIKey is PXZYWMWXOYECAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O3/c1-17-5-2-6-18(13-17)23(30)26-9-4-10-27(12-11-26)24(31)19-14-22(29)28(16-19)21-8-3-7-20(25)15-21/h2-3,5-8,13,15,19H,4,9-12,14,16H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-4-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
1-(3-chlorophenyl)-4-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one has a molecular weight of 439.94 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 55575327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).