4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-(3-chlorophenyl)pyrrolidin-2-one

C18H22ClN3O3 — CID 134035368

IUPAC4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-(3-chlorophenyl)pyrrolidin-2-one
SMILESCC(=O)N1CCCN(C(=O)C2CC(=O)N(c3cccc(Cl)c3)C2)CC1
InChIInChI=1S/C18H22ClN3O3/c1-13(23)20-6-3-7-21(9-8-20)18(25)14-10-17(24)22(12-14)16-5-2-4-15(19)11-16/h2,4-5,11,14H,3,6-10,12H2,1H3
InChIKeyULHGDPMDIPCVNZ-UHFFFAOYSA-N
MW363.85 g/mol
LogP1.77
Rot. Bonds2

About 4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-(3-chlorophenyl)pyrrolidin-2-one

4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-(3-chlorophenyl)pyrrolidin-2-one (PubChem CID 134035368) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is 4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-(3-chlorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-(3-chlorophenyl)pyrrolidin-2-one
PubChem CID134035368
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-(3-chlorophenyl)pyrrolidin-2-one
SMILESCC(=O)N1CCCN(C(=O)C2CC(=O)N(c3cccc(Cl)c3)C2)CC1
InChIInChI=1S/C18H22ClN3O3/c1-13(23)20-6-3-7-21(9-8-20)18(25)14-10-17(24)22(12-14)16-5-2-4-15(19)11-16/h2,4-5,11,14H,3,6-10,12H2,1H3
InChIKeyULHGDPMDIPCVNZ-UHFFFAOYSA-N
XLogP1.77
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chlorophenyl)-4-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 55575327
(4S)-1-(3-chlorophenyl)-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 29134624
(4S)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 8550212
(4R)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
CID 34365838
(4R)-1-(3-chlorophenyl)-4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 42582568
1-(3-bromophenyl)-4-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one
CID 78851698
1-phenyl-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 2977525
1-(3-chlorophenyl)-4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 43058688
1-(3-methylphenyl)-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 17120609
(4R)-4-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 29129258
1-(3-chlorophenyl)-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxamide
CID 42953107
1-[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]azetidin-1-yl]ethanone
CID 90513796

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-(3-chlorophenyl)pyrrolidin-2-one?
The IUPAC name of 4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-(3-chlorophenyl)pyrrolidin-2-one (CID 134035368) is 4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-(3-chlorophenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-(3-chlorophenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-(3-chlorophenyl)pyrrolidin-2-one is CC(=O)N1CCCN(C(=O)C2CC(=O)N(c3cccc(Cl)c3)C2)CC1.
What is the InChIKey of 4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-(3-chlorophenyl)pyrrolidin-2-one?
The InChIKey is ULHGDPMDIPCVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-13(23)20-6-3-7-21(9-8-20)18(25)14-10-17(24)22(12-14)16-5-2-4-15(19)11-16/h2,4-5,11,14H,3,6-10,12H2,1H3.
What are the key properties of 4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-(3-chlorophenyl)pyrrolidin-2-one?
4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-(3-chlorophenyl)pyrrolidin-2-one has a molecular weight of 363.85 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-(3-chlorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 134035368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).