1-[1-(3,4-dichlorobenzoyl)pyrrolidine-2-carbonyl]-1,4-diazepan-5-one

C17H19Cl2N3O3 — CID 136579470

IUPAC1-[1-(3,4-dichlorobenzoyl)pyrrolidine-2-carbonyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)C2CCCN2C(=O)c2ccc(Cl)c(Cl)c2)CCN1
InChIInChI=1S/C17H19Cl2N3O3/c18-12-4-3-11(10-13(12)19)16(24)22-7-1-2-14(22)17(25)21-8-5-15(23)20-6-9-21/h3-4,10,14H,1-2,5-9H2,(H,20,23)
InChIKeyMNVGDINOOWDMLC-UHFFFAOYSA-N
MW384.26 g/mol
LogP1.95
Rot. Bonds2

About 1-[1-(3,4-dichlorobenzoyl)pyrrolidine-2-carbonyl]-1,4-diazepan-5-one

1-[1-(3,4-dichlorobenzoyl)pyrrolidine-2-carbonyl]-1,4-diazepan-5-one (PubChem CID 136579470) has the molecular formula C17H19Cl2N3O3 and a molecular weight of 384.26 g/mol. Its IUPAC name is 1-[1-(3,4-dichlorobenzoyl)pyrrolidine-2-carbonyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[1-(3,4-dichlorobenzoyl)pyrrolidine-2-carbonyl]-1,4-diazepan-5-one
PubChem CID136579470
Molecular FormulaC17H19Cl2N3O3
Molecular Weight384.26 g/mol
Exact Mass383.08
IUPAC Name1-[1-(3,4-dichlorobenzoyl)pyrrolidine-2-carbonyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)C2CCCN2C(=O)c2ccc(Cl)c(Cl)c2)CCN1
InChIInChI=1S/C17H19Cl2N3O3/c18-12-4-3-11(10-13(12)19)16(24)22-7-1-2-14(22)17(25)21-8-5-15(23)20-6-9-21/h3-4,10,14H,1-2,5-9H2,(H,20,23)
InChIKeyMNVGDINOOWDMLC-UHFFFAOYSA-N
XLogP1.95
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.26
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[1-(3,4-dichlorobenzoyl)pyrrolidine-2-carbonyl]-1,4-diazepan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid
CID 822734
[1-(3,4-dichlorobenzoyl)pyrrolidin-2-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 112820287
1-(3,4-dichlorobenzoyl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide
CID 119453399
1-(3,4-dichlorobenzoyl)-N-(2-piperazin-1-ylethyl)pyrrolidine-2-carboxamide
CID 119448407
(2S)-1-(3,4-dichlorobenzoyl)-N-pyridin-3-ylpyrrolidine-2-carboxamide
CID 51937768
1-(3-chloro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 63194302
3-[[1-(3,4-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 119351543
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3,4-dichlorophenyl)methanone
CID 102679214
1-[4-(3,4-dichlorophenyl)benzoyl]pyrrolidine-2-carboxamide
CID 142087798
(3,4-dichlorophenyl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 110867001
1-(3,4-dichlorobenzoyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidine-2-carboxamide
CID 167790919
1-(3,4-dichlorobenzoyl)-N-[2-(methylamino)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119503508

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dichlorobenzoyl)pyrrolidine-2-carbonyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[1-(3,4-dichlorobenzoyl)pyrrolidine-2-carbonyl]-1,4-diazepan-5-one (CID 136579470) is 1-[1-(3,4-dichlorobenzoyl)pyrrolidine-2-carbonyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[1-(3,4-dichlorobenzoyl)pyrrolidine-2-carbonyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[1-(3,4-dichlorobenzoyl)pyrrolidine-2-carbonyl]-1,4-diazepan-5-one is O=C1CCN(C(=O)C2CCCN2C(=O)c2ccc(Cl)c(Cl)c2)CCN1.
What is the InChIKey of 1-[1-(3,4-dichlorobenzoyl)pyrrolidine-2-carbonyl]-1,4-diazepan-5-one?
The InChIKey is MNVGDINOOWDMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N3O3/c18-12-4-3-11(10-13(12)19)16(24)22-7-1-2-14(22)17(25)21-8-5-15(23)20-6-9-21/h3-4,10,14H,1-2,5-9H2,(H,20,23).
What are the key properties of 1-[1-(3,4-dichlorobenzoyl)pyrrolidine-2-carbonyl]-1,4-diazepan-5-one?
1-[1-(3,4-dichlorobenzoyl)pyrrolidine-2-carbonyl]-1,4-diazepan-5-one has a molecular weight of 384.26 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dichlorobenzoyl)pyrrolidine-2-carbonyl]-1,4-diazepan-5-one is sourced from PubChem (CID 136579470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).