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

C13H15FN2O3 — CID 102889204

IUPAC4-(5-fluoro-2-hydroxybenzoyl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(C(=O)c2cc(F)ccc2O)CC1=O
InChIInChI=1S/C13H15FN2O3/c1-15-5-2-6-16(8-12(15)18)13(19)10-7-9(14)3-4-11(10)17/h3-4,7,17H,2,5-6,8H2,1H3
InChIKeyQISFPQGIBHYULQ-UHFFFAOYSA-N
MW266.27 g/mol
LogP0.84
Rot. Bonds1

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

4-(5-fluoro-2-hydroxybenzoyl)-1-methyl-1,4-diazepan-2-one (PubChem CID 102889204) has the molecular formula C13H15FN2O3 and a molecular weight of 266.27 g/mol. Its IUPAC name is 4-(5-fluoro-2-hydroxybenzoyl)-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(5-fluoro-2-hydroxybenzoyl)-1-methyl-1,4-diazepan-2-one
PubChem CID102889204
Molecular FormulaC13H15FN2O3
Molecular Weight266.27 g/mol
Exact Mass266.11
IUPAC Name4-(5-fluoro-2-hydroxybenzoyl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(C(=O)c2cc(F)ccc2O)CC1=O
InChIInChI=1S/C13H15FN2O3/c1-15-5-2-6-16(8-12(15)18)13(19)10-7-9(14)3-4-11(10)17/h3-4,7,17H,2,5-6,8H2,1H3
InChIKeyQISFPQGIBHYULQ-UHFFFAOYSA-N
XLogP0.84
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-chloro-4-fluorobenzoyl)-1-methylpiperazin-2-one
CID 25269089
1-methyl-4-(6-methyl-4-oxo-1H-pyridine-3-carbonyl)-1,4-diazepan-2-one
CID 102847836
4-(2-fluoro-5-nitrobenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102888779
(5-fluoro-2-hydroxyphenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 79883095
(5-fluoro-2-hydroxyphenyl)-(1,3-oxazinan-3-yl)methanone
CID 126772952
4-(2-amino-5-methylbenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102888140
4-(3-hydroxy-4-iodobenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102978212
(4,4-diethylpiperidin-1-yl)-(5-fluoro-2-hydroxyphenyl)methanone
CID 115299098
4-(3-amino-4-fluorobenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102888114
4-[2-(2,5-difluorophenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one
CID 102889579
[3-(dimethylamino)piperidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone
CID 79523643
(4-fluoro-2-hydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 113346238

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-hydroxybenzoyl)-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-(5-fluoro-2-hydroxybenzoyl)-1-methyl-1,4-diazepan-2-one (CID 102889204) is 4-(5-fluoro-2-hydroxybenzoyl)-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(5-fluoro-2-hydroxybenzoyl)-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(5-fluoro-2-hydroxybenzoyl)-1-methyl-1,4-diazepan-2-one is CN1CCCN(C(=O)c2cc(F)ccc2O)CC1=O.
What is the InChIKey of 4-(5-fluoro-2-hydroxybenzoyl)-1-methyl-1,4-diazepan-2-one?
The InChIKey is QISFPQGIBHYULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3/c1-15-5-2-6-16(8-12(15)18)13(19)10-7-9(14)3-4-11(10)17/h3-4,7,17H,2,5-6,8H2,1H3.
What are the key properties of 4-(5-fluoro-2-hydroxybenzoyl)-1-methyl-1,4-diazepan-2-one?
4-(5-fluoro-2-hydroxybenzoyl)-1-methyl-1,4-diazepan-2-one has a molecular weight of 266.27 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-hydroxybenzoyl)-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102889204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).