4-(3-amino-5-fluoro-4-methylbenzoyl)-1,4-diazepan-2-one

C13H16FN3O2 — CID 65361612

IUPAC4-(3-amino-5-fluoro-4-methylbenzoyl)-1,4-diazepan-2-one
SMILESCc1c(N)cc(C(=O)N2CCCNC(=O)C2)cc1F
InChIInChI=1S/C13H16FN3O2/c1-8-10(14)5-9(6-11(8)15)13(19)17-4-2-3-16-12(18)7-17/h5-6H,2-4,7,15H2,1H3,(H,16,18)
InChIKeyVQIBZRVHGQWODQ-UHFFFAOYSA-N
MW265.29 g/mol
LogP0.68
Rot. Bonds1

About 4-(3-amino-5-fluoro-4-methylbenzoyl)-1,4-diazepan-2-one

4-(3-amino-5-fluoro-4-methylbenzoyl)-1,4-diazepan-2-one (PubChem CID 65361612) has the molecular formula C13H16FN3O2 and a molecular weight of 265.29 g/mol. Its IUPAC name is 4-(3-amino-5-fluoro-4-methylbenzoyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(3-amino-5-fluoro-4-methylbenzoyl)-1,4-diazepan-2-one
PubChem CID65361612
Molecular FormulaC13H16FN3O2
Molecular Weight265.29 g/mol
Exact Mass265.12
IUPAC Name4-(3-amino-5-fluoro-4-methylbenzoyl)-1,4-diazepan-2-one
SMILESCc1c(N)cc(C(=O)N2CCCNC(=O)C2)cc1F
InChIInChI=1S/C13H16FN3O2/c1-8-10(14)5-9(6-11(8)15)13(19)17-4-2-3-16-12(18)7-17/h5-6H,2-4,7,15H2,1H3,(H,16,18)
InChIKeyVQIBZRVHGQWODQ-UHFFFAOYSA-N
XLogP0.68
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dimethylbenzoyl)-1,4-diazepan-2-one
CID 62896266
4-(3-bromo-5-methylbenzoyl)-1,4-diazepan-2-one
CID 113460792
4-(4-amino-3-chlorobenzoyl)-1,4-diazepan-2-one
CID 65364125
(3-amino-5-fluoro-4-methylphenyl)-morpholin-4-ylmethanone
CID 54927621
(3-amino-5-fluoro-4-methylphenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 60862183
4-(3-amino-5-fluoro-4-methylbenzoyl)piperazine-1-sulfonamide
CID 61140079
4-(2-amino-4-chlorobenzoyl)-1,4-diazepan-2-one
CID 65360971
4-(2,4,6-trimethylbenzoyl)-1,4-diazepan-2-one
CID 65361106
4-(6-methylpyridine-3-carbonyl)-1,4-diazepan-2-one
CID 62896067
(3-amino-5-fluoro-4-methylphenyl)-(4-ethylpiperidin-1-yl)methanone
CID 61114338
(3-amino-5-fluoro-4-methylphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 60862196
4-(4-amino-3,5-dichlorobenzoyl)piperazin-2-one
CID 82832628

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-5-fluoro-4-methylbenzoyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(3-amino-5-fluoro-4-methylbenzoyl)-1,4-diazepan-2-one (CID 65361612) is 4-(3-amino-5-fluoro-4-methylbenzoyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(3-amino-5-fluoro-4-methylbenzoyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(3-amino-5-fluoro-4-methylbenzoyl)-1,4-diazepan-2-one is Cc1c(N)cc(C(=O)N2CCCNC(=O)C2)cc1F.
What is the InChIKey of 4-(3-amino-5-fluoro-4-methylbenzoyl)-1,4-diazepan-2-one?
The InChIKey is VQIBZRVHGQWODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2/c1-8-10(14)5-9(6-11(8)15)13(19)17-4-2-3-16-12(18)7-17/h5-6H,2-4,7,15H2,1H3,(H,16,18).
What are the key properties of 4-(3-amino-5-fluoro-4-methylbenzoyl)-1,4-diazepan-2-one?
4-(3-amino-5-fluoro-4-methylbenzoyl)-1,4-diazepan-2-one has a molecular weight of 265.29 g/mol, XLogP of 0.68, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-5-fluoro-4-methylbenzoyl)-1,4-diazepan-2-one is sourced from PubChem (CID 65361612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).