1-[3-fluoro-2-(1-hydroxyethyl)phenyl]-1,4-diazepan-5-one

C13H17FN2O2 — CID 55133341

IUPAC1-[3-fluoro-2-(1-hydroxyethyl)phenyl]-1,4-diazepan-5-one
SMILESCC(O)c1c(F)cccc1N1CCNC(=O)CC1
InChIInChI=1S/C13H17FN2O2/c1-9(17)13-10(14)3-2-4-11(13)16-7-5-12(18)15-6-8-16/h2-4,9,17H,5-8H2,1H3,(H,15,18)
InChIKeyXZQIUZIGKQDUHX-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.21
Rot. Bonds2

About 1-[3-fluoro-2-(1-hydroxyethyl)phenyl]-1,4-diazepan-5-one

1-[3-fluoro-2-(1-hydroxyethyl)phenyl]-1,4-diazepan-5-one (PubChem CID 55133341) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is 1-[3-fluoro-2-(1-hydroxyethyl)phenyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[3-fluoro-2-(1-hydroxyethyl)phenyl]-1,4-diazepan-5-one
PubChem CID55133341
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name1-[3-fluoro-2-(1-hydroxyethyl)phenyl]-1,4-diazepan-5-one
SMILESCC(O)c1c(F)cccc1N1CCNC(=O)CC1
InChIInChI=1S/C13H17FN2O2/c1-9(17)13-10(14)3-2-4-11(13)16-7-5-12(18)15-6-8-16/h2-4,9,17H,5-8H2,1H3,(H,15,18)
InChIKeyXZQIUZIGKQDUHX-UHFFFAOYSA-N
XLogP1.21
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-Quinolinecarboxamide, 1,2-dihydro-N-hexyl-4-hydroxy-2-oxo-
CID 54677800
3-Quinolinecarboxamide, 1,2-dihydro-N-ethyl-4-hydroxy-2-oxo-
CID 54680440
N-cycloheptyl-4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide
CID 54685660
1-ethyl-N-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxamide
CID 54689671
3-Quinolinecarboxamide, 1,2-dihydro-N-hydroxy-N-(3-methylbutyl)-2-oxo-
CID 54684045
4-hydroxy-N-(2-hydroxyethyl)-1-methyl-2-oxo-1,2-dihydro-3-quinolinecarboxamide
CID 54687811
1-ethyl-4-hydroxy-N-(3-hydroxypropyl)-2-oxo-1,2-dihydroquinoline-3-carboxamide
CID 54690399
N,N,N-triethyl-2-(4-hydroxy-2-oxo-1-propyl-1,2-dihydroquinoline-3-carboxamido)ethanaminium iodide
CID 54728779
Diethyl-[2-[(4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carbonyl)amino]ethyl]-prop-2-enylazanium iodide
CID 54728780
Triethyl-[2-[(1-hexyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]ethyl]azanium iodide
CID 54728781
1-butyl-N-(2-fluorophenyl)-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxamide
CID 54679583
1-Ethyl-4-hydroxy-2-oxo-1,2-dihydro-quinoline-3-carboxylic acid [2-(2-hydroxy-ethylamino)-ethyl]-amide
CID 54686766

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-2-(1-hydroxyethyl)phenyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[3-fluoro-2-(1-hydroxyethyl)phenyl]-1,4-diazepan-5-one (CID 55133341) is 1-[3-fluoro-2-(1-hydroxyethyl)phenyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[3-fluoro-2-(1-hydroxyethyl)phenyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[3-fluoro-2-(1-hydroxyethyl)phenyl]-1,4-diazepan-5-one is CC(O)c1c(F)cccc1N1CCNC(=O)CC1.
What is the InChIKey of 1-[3-fluoro-2-(1-hydroxyethyl)phenyl]-1,4-diazepan-5-one?
The InChIKey is XZQIUZIGKQDUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-9(17)13-10(14)3-2-4-11(13)16-7-5-12(18)15-6-8-16/h2-4,9,17H,5-8H2,1H3,(H,15,18).
What are the key properties of 1-[3-fluoro-2-(1-hydroxyethyl)phenyl]-1,4-diazepan-5-one?
1-[3-fluoro-2-(1-hydroxyethyl)phenyl]-1,4-diazepan-5-one has a molecular weight of 252.29 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-2-(1-hydroxyethyl)phenyl]-1,4-diazepan-5-one is sourced from PubChem (CID 55133341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).