1-(2-fluoro-4-hydroxybenzoyl)-1,4-diazepan-5-one

C12H13FN2O3 — CID 104929759

IUPAC1-(2-fluoro-4-hydroxybenzoyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2ccc(O)cc2F)CCN1
InChIInChI=1S/C12H13FN2O3/c13-10-7-8(16)1-2-9(10)12(18)15-5-3-11(17)14-4-6-15/h1-2,7,16H,3-6H2,(H,14,17)
InChIKeyGFSJEBRITNYYDD-UHFFFAOYSA-N
MW252.24 g/mol
LogP0.49
Rot. Bonds1

About 1-(2-fluoro-4-hydroxybenzoyl)-1,4-diazepan-5-one

1-(2-fluoro-4-hydroxybenzoyl)-1,4-diazepan-5-one (PubChem CID 104929759) has the molecular formula C12H13FN2O3 and a molecular weight of 252.24 g/mol. Its IUPAC name is 1-(2-fluoro-4-hydroxybenzoyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2-fluoro-4-hydroxybenzoyl)-1,4-diazepan-5-one
PubChem CID104929759
Molecular FormulaC12H13FN2O3
Molecular Weight252.24 g/mol
Exact Mass252.09
IUPAC Name1-(2-fluoro-4-hydroxybenzoyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2ccc(O)cc2F)CCN1
InChIInChI=1S/C12H13FN2O3/c13-10-7-8(16)1-2-9(10)12(18)15-5-3-11(17)14-4-6-15/h1-2,7,16H,3-6H2,(H,14,17)
InChIKeyGFSJEBRITNYYDD-UHFFFAOYSA-N
XLogP0.49
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-fluoro-4-(3-hydroxyprop-1-ynyl)benzoyl]-1,4-diazepan-5-one
CID 63004876
1-(2,4-dichlorobenzoyl)-1,4-diazepan-5-one
CID 55027869
1-(5-hydroxy-2-nitrobenzoyl)-1,4-diazepan-5-one
CID 102741784
4-(4-bromo-2-fluorobenzoyl)piperazin-2-one
CID 24701148
1-(2-fluoropyridine-3-carbonyl)-1,4-diazepan-5-one
CID 114037699
1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one
CID 55025671
1-[4-(2,3-difluorophenyl)naphthalene-1-carbonyl]-1,4-diazepan-5-one
CID 172667632
1-(4-bromo-2-methoxybenzoyl)-1,4-diazepan-5-one
CID 78988550
[4-(2-aminoethyl)piperazin-1-yl]-(2-fluoro-4-hydroxyphenyl)methanone
CID 107674348
1-(5-amino-2-bromobenzoyl)-1,4-diazepan-5-one
CID 63004090
1-(2-chloropyridine-3-carbonyl)-1,4-diazepan-5-one
CID 60708067
1-(2-chlorofuran-3-carbonyl)-1,4-diazepan-5-one
CID 106686783

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-hydroxybenzoyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(2-fluoro-4-hydroxybenzoyl)-1,4-diazepan-5-one (CID 104929759) is 1-(2-fluoro-4-hydroxybenzoyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2-fluoro-4-hydroxybenzoyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(2-fluoro-4-hydroxybenzoyl)-1,4-diazepan-5-one is O=C1CCN(C(=O)c2ccc(O)cc2F)CCN1.
What is the InChIKey of 1-(2-fluoro-4-hydroxybenzoyl)-1,4-diazepan-5-one?
The InChIKey is GFSJEBRITNYYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3/c13-10-7-8(16)1-2-9(10)12(18)15-5-3-11(17)14-4-6-15/h1-2,7,16H,3-6H2,(H,14,17).
What are the key properties of 1-(2-fluoro-4-hydroxybenzoyl)-1,4-diazepan-5-one?
1-(2-fluoro-4-hydroxybenzoyl)-1,4-diazepan-5-one has a molecular weight of 252.24 g/mol, XLogP of 0.49, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-hydroxybenzoyl)-1,4-diazepan-5-one is sourced from PubChem (CID 104929759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).