3-[4-(1-benzyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile

C20H24N4O3 — CID 108543326

IUPAC3-[4-(1-benzyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCCN(C(=O)C2CC(=O)N(Cc3ccccc3)C2)CC1
InChIInChI=1S/C20H24N4O3/c21-8-7-18(25)22-9-4-10-23(12-11-22)20(27)17-13-19(26)24(15-17)14-16-5-2-1-3-6-16/h1-3,5-6,17H,4,7,9-15H2
InChIKeyUAMGDXURRSHXLK-UHFFFAOYSA-N
MW368.44 g/mol
LogP1.01
Rot. Bonds4

About 3-[4-(1-benzyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile

3-[4-(1-benzyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile (PubChem CID 108543326) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 3-[4-(1-benzyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[4-(1-benzyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
PubChem CID108543326
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name3-[4-(1-benzyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCCN(C(=O)C2CC(=O)N(Cc3ccccc3)C2)CC1
InChIInChI=1S/C20H24N4O3/c21-8-7-18(25)22-9-4-10-23(12-11-22)20(27)17-13-19(26)24(15-17)14-16-5-2-1-3-6-16/h1-3,5-6,17H,4,7,9-15H2
InChIKeyUAMGDXURRSHXLK-UHFFFAOYSA-N
XLogP1.01
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-benzylpyrrolidin-2-one
CID 56807347
1-benzyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 78858914
1-benzyl-4-[4-(3-phenoxypropanoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546298
1-benzyl-4-[4-(2-sulfanylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546297
1-benzyl-4-[4-(3,4-dimethylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546319
N-[[1-(1-benzyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]methyl]-2-cyanoacetamide
CID 108922031
1-benzyl-4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546308
1-benzyl-4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108545946
phenyl 4-(1-benzyl-5-oxopyrrolidine-3-carbonyl)piperazine-1-carboxylate
CID 108568580
(4R)-4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-benzylpyrrolidin-2-one
CID 27509800
1-benzyl-4-[4-(3,4-dimethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108935012
(4S)-4-(4-phenyl-1,4-diazepane-1-carbonyl)-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
CID 97196301

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-benzyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[4-(1-benzyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile (CID 108543326) is 3-[4-(1-benzyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[4-(1-benzyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[4-(1-benzyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1CCCN(C(=O)C2CC(=O)N(Cc3ccccc3)C2)CC1.
What is the InChIKey of 3-[4-(1-benzyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile?
The InChIKey is UAMGDXURRSHXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c21-8-7-18(25)22-9-4-10-23(12-11-22)20(27)17-13-19(26)24(15-17)14-16-5-2-1-3-6-16/h1-3,5-6,17H,4,7,9-15H2.
What are the key properties of 3-[4-(1-benzyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile?
3-[4-(1-benzyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile has a molecular weight of 368.44 g/mol, XLogP of 1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-benzyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 108543326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).