4-(4-acetyl-1H-pyrrole-2-carbonyl)-1,4-diazepan-2-one

C12H15N3O3 — CID 62897768

IUPAC4-(4-acetyl-1H-pyrrole-2-carbonyl)-1,4-diazepan-2-one
SMILESCC(=O)c1c[nH]c(C(=O)N2CCCNC(=O)C2)c1
InChIInChI=1S/C12H15N3O3/c1-8(16)9-5-10(14-6-9)12(18)15-4-2-3-13-11(17)7-15/h5-6,14H,2-4,7H2,1H3,(H,13,17)
InChIKeyJDFVRINELGRCOM-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.18
Rot. Bonds2

About 4-(4-acetyl-1H-pyrrole-2-carbonyl)-1,4-diazepan-2-one

4-(4-acetyl-1H-pyrrole-2-carbonyl)-1,4-diazepan-2-one (PubChem CID 62897768) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-(4-acetyl-1H-pyrrole-2-carbonyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(4-acetyl-1H-pyrrole-2-carbonyl)-1,4-diazepan-2-one
PubChem CID62897768
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name4-(4-acetyl-1H-pyrrole-2-carbonyl)-1,4-diazepan-2-one
SMILESCC(=O)c1c[nH]c(C(=O)N2CCCNC(=O)C2)c1
InChIInChI=1S/C12H15N3O3/c1-8(16)9-5-10(14-6-9)12(18)15-4-2-3-13-11(17)7-15/h5-6,14H,2-4,7H2,1H3,(H,13,17)
InChIKeyJDFVRINELGRCOM-UHFFFAOYSA-N
XLogP0.18
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-(azocane-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 51073647
4-(3,4-dimethylbenzoyl)-1,4-diazepan-2-one
CID 62896266
4-(3-bromo-5-methylbenzoyl)-1,4-diazepan-2-one
CID 113460792
4-(2,4,6-trimethylbenzoyl)-1,4-diazepan-2-one
CID 65361106
1-[5-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 134062277
4-(2-methyl-1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
CID 62897938
4-(3-bromobenzoyl)-1,4-diazepan-2-one
CID 62896483
1-[5-[4-(hydroxymethyl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 54878244
4-(2,6-dimethylbenzoyl)-1,4-diazepan-2-one
CID 113258340
1-[5-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 8531625
4-(4,5-dimethylthiophene-2-carbonyl)-1,4-diazepan-2-one
CID 62898324
1-[5-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 63103874

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetyl-1H-pyrrole-2-carbonyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(4-acetyl-1H-pyrrole-2-carbonyl)-1,4-diazepan-2-one (CID 62897768) is 4-(4-acetyl-1H-pyrrole-2-carbonyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(4-acetyl-1H-pyrrole-2-carbonyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(4-acetyl-1H-pyrrole-2-carbonyl)-1,4-diazepan-2-one is CC(=O)c1c[nH]c(C(=O)N2CCCNC(=O)C2)c1.
What is the InChIKey of 4-(4-acetyl-1H-pyrrole-2-carbonyl)-1,4-diazepan-2-one?
The InChIKey is JDFVRINELGRCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-8(16)9-5-10(14-6-9)12(18)15-4-2-3-13-11(17)7-15/h5-6,14H,2-4,7H2,1H3,(H,13,17).
What are the key properties of 4-(4-acetyl-1H-pyrrole-2-carbonyl)-1,4-diazepan-2-one?
4-(4-acetyl-1H-pyrrole-2-carbonyl)-1,4-diazepan-2-one has a molecular weight of 249.27 g/mol, XLogP of 0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetyl-1H-pyrrole-2-carbonyl)-1,4-diazepan-2-one is sourced from PubChem (CID 62897768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).