4-(3-amino-4-fluorobenzoyl)-1-methyl-1,4-diazepan-2-one

C13H16FN3O2 — CID 102888114

IUPAC4-(3-amino-4-fluorobenzoyl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(C(=O)c2ccc(F)c(N)c2)CC1=O
InChIInChI=1S/C13H16FN3O2/c1-16-5-2-6-17(8-12(16)18)13(19)9-3-4-10(14)11(15)7-9/h3-4,7H,2,5-6,8,15H2,1H3
InChIKeyNDXQIJNTDHPQSO-UHFFFAOYSA-N
MW265.29 g/mol
LogP0.71
Rot. Bonds1

About 4-(3-amino-4-fluorobenzoyl)-1-methyl-1,4-diazepan-2-one

4-(3-amino-4-fluorobenzoyl)-1-methyl-1,4-diazepan-2-one (PubChem CID 102888114) has the molecular formula C13H16FN3O2 and a molecular weight of 265.29 g/mol. Its IUPAC name is 4-(3-amino-4-fluorobenzoyl)-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(3-amino-4-fluorobenzoyl)-1-methyl-1,4-diazepan-2-one
PubChem CID102888114
Molecular FormulaC13H16FN3O2
Molecular Weight265.29 g/mol
Exact Mass265.12
IUPAC Name4-(3-amino-4-fluorobenzoyl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(C(=O)c2ccc(F)c(N)c2)CC1=O
InChIInChI=1S/C13H16FN3O2/c1-16-5-2-6-17(8-12(16)18)13(19)9-3-4-10(14)11(15)7-9/h3-4,7H,2,5-6,8,15H2,1H3
InChIKeyNDXQIJNTDHPQSO-UHFFFAOYSA-N
XLogP0.71
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(3-amino-4-fluorophenyl)-piperidin-1-ylmethanone
CID 39245269
4-(4-fluoro-3-methylbenzoyl)-1-methylpiperazin-2-one
CID 64679893
4-(3-hydroxy-4-iodobenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102978212
4-(4-bromo-3-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102847803
4-(3-bromo-4-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102847827
4-(3-amino-2,6-difluorobenzoyl)-1-methylpiperazin-2-one
CID 79773177
4-(4-amino-3-chlorobenzoyl)-1-methylpiperazin-2-one
CID 64682228
4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyridine-2-carboxylic acid
CID 102891640
4-(2-amino-5-methylbenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102888140
4-(2-hydrazinylpyridine-4-carbonyl)-1-methyl-1,4-diazepan-2-one
CID 102892680
4-(2,3-dihydro-1H-indole-6-carbonyl)-1-methyl-1,4-diazepan-2-one
CID 102888861
4-(4-amino-3-methoxybenzoyl)-1-methylpiperazin-2-one
CID 104782996

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-4-fluorobenzoyl)-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-(3-amino-4-fluorobenzoyl)-1-methyl-1,4-diazepan-2-one (CID 102888114) is 4-(3-amino-4-fluorobenzoyl)-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(3-amino-4-fluorobenzoyl)-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(3-amino-4-fluorobenzoyl)-1-methyl-1,4-diazepan-2-one is CN1CCCN(C(=O)c2ccc(F)c(N)c2)CC1=O.
What is the InChIKey of 4-(3-amino-4-fluorobenzoyl)-1-methyl-1,4-diazepan-2-one?
The InChIKey is NDXQIJNTDHPQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2/c1-16-5-2-6-17(8-12(16)18)13(19)9-3-4-10(14)11(15)7-9/h3-4,7H,2,5-6,8,15H2,1H3.
What are the key properties of 4-(3-amino-4-fluorobenzoyl)-1-methyl-1,4-diazepan-2-one?
4-(3-amino-4-fluorobenzoyl)-1-methyl-1,4-diazepan-2-one has a molecular weight of 265.29 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-4-fluorobenzoyl)-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102888114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).