4-(1-chloroisoquinoline-3-carbonyl)-1,4-diazepan-2-one

C15H14ClN3O2 — CID 65366073

IUPAC4-(1-chloroisoquinoline-3-carbonyl)-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)c2cc3ccccc3c(Cl)n2)CCCN1
InChIInChI=1S/C15H14ClN3O2/c16-14-11-5-2-1-4-10(11)8-12(18-14)15(21)19-7-3-6-17-13(20)9-19/h1-2,4-5,8H,3,6-7,9H2,(H,17,20)
InChIKeyVNWYHVDOBMAONQ-UHFFFAOYSA-N
MW303.75 g/mol
LogP1.85
Rot. Bonds1

About 4-(1-chloroisoquinoline-3-carbonyl)-1,4-diazepan-2-one

4-(1-chloroisoquinoline-3-carbonyl)-1,4-diazepan-2-one (PubChem CID 65366073) has the molecular formula C15H14ClN3O2 and a molecular weight of 303.75 g/mol. Its IUPAC name is 4-(1-chloroisoquinoline-3-carbonyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(1-chloroisoquinoline-3-carbonyl)-1,4-diazepan-2-one
PubChem CID65366073
Molecular FormulaC15H14ClN3O2
Molecular Weight303.75 g/mol
Exact Mass303.08
IUPAC Name4-(1-chloroisoquinoline-3-carbonyl)-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)c2cc3ccccc3c(Cl)n2)CCCN1
InChIInChI=1S/C15H14ClN3O2/c16-14-11-5-2-1-4-10(11)8-12(18-14)15(21)19-7-3-6-17-13(20)9-19/h1-2,4-5,8H,3,6-7,9H2,(H,17,20)
InChIKeyVNWYHVDOBMAONQ-UHFFFAOYSA-N
XLogP1.85
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-(1-chloroisoquinoline-3-carbonyl)-1,4-diazepan-2-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

(1-chloroisoquinolin-3-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107300647
4-(2,6-dichloropyridine-3-carbonyl)-1,4-diazepan-2-one
CID 106994002
(1-chloroisoquinolin-3-yl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62974868
1-(1-chloroisoquinoline-3-carbonyl)pyrrolidin-2-one
CID 61215483
4-(quinoline-4-carbonyl)-1,4-diazepan-2-one
CID 78918249
2-(3-oxo-1,4-diazepane-1-carbonyl)-1H-quinolin-4-one
CID 62897216
4-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-1,4-diazepan-2-one
CID 62897584
4-(5-chlorothiophene-2-carbonyl)-1,4-diazepan-2-one
CID 62896852
4-(pyrazine-2-carbonyl)-1,4-diazepan-2-one
CID 62896264
4-(2-methyl-1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
CID 62897938
4-[6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-1,4-diazepan-2-one
CID 56756835
4-(quinoline-5-carbonyl)-1,4-diazepan-2-one
CID 62898516

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloroisoquinoline-3-carbonyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(1-chloroisoquinoline-3-carbonyl)-1,4-diazepan-2-one (CID 65366073) is 4-(1-chloroisoquinoline-3-carbonyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(1-chloroisoquinoline-3-carbonyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(1-chloroisoquinoline-3-carbonyl)-1,4-diazepan-2-one is O=C1CN(C(=O)c2cc3ccccc3c(Cl)n2)CCCN1.
What is the InChIKey of 4-(1-chloroisoquinoline-3-carbonyl)-1,4-diazepan-2-one?
The InChIKey is VNWYHVDOBMAONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O2/c16-14-11-5-2-1-4-10(11)8-12(18-14)15(21)19-7-3-6-17-13(20)9-19/h1-2,4-5,8H,3,6-7,9H2,(H,17,20).
What are the key properties of 4-(1-chloroisoquinoline-3-carbonyl)-1,4-diazepan-2-one?
4-(1-chloroisoquinoline-3-carbonyl)-1,4-diazepan-2-one has a molecular weight of 303.75 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloroisoquinoline-3-carbonyl)-1,4-diazepan-2-one is sourced from PubChem (CID 65366073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).