(3-chlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone

C17H18ClN3O2 — CID 110808412

IUPAC(3-chlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1CCCN(C(=O)c2ccc[nH]2)CC1
InChIInChI=1S/C17H18ClN3O2/c18-14-5-1-4-13(12-14)16(22)20-8-3-9-21(11-10-20)17(23)15-6-2-7-19-15/h1-2,4-7,12,19H,3,8-11H2
InChIKeyHRDYXNHJZPNCCF-UHFFFAOYSA-N
MW331.80 g/mol
LogP2.66
Rot. Bonds2

About (3-chlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone

(3-chlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110808412) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID110808412
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name(3-chlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1CCCN(C(=O)c2ccc[nH]2)CC1
InChIInChI=1S/C17H18ClN3O2/c18-14-5-1-4-13(12-14)16(22)20-8-3-9-21(11-10-20)17(23)15-6-2-7-19-15/h1-2,4-7,12,19H,3,8-11H2
InChIKeyHRDYXNHJZPNCCF-UHFFFAOYSA-N
XLogP2.66
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3-chlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone 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

2-(3-chlorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110809768
(3,4-difluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816676
(3-chlorophenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808411
(2,4-dichlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110809203
(3-aminophenyl)-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119747861
(4-fluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808135
(3,4-difluorophenyl)-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
CID 110815197
[4-(aminomethyl)phenyl]-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 119302772
pyridin-3-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808493
ethyl 4-(3-chlorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798803
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
CID 110815094
(4-fluoro-3-methylphenyl)-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
CID 110814912

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone (CID 110808412) is (3-chlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone is O=C(c1cccc(Cl)c1)N1CCCN(C(=O)c2ccc[nH]2)CC1.
What is the InChIKey of (3-chlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is HRDYXNHJZPNCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c18-14-5-1-4-13(12-14)16(22)20-8-3-9-21(11-10-20)17(23)15-6-2-7-19-15/h1-2,4-7,12,19H,3,8-11H2.
What are the key properties of (3-chlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone?
(3-chlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 331.80 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110808412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).