1-(3,4-difluorophenyl)-2-(1,4-oxazepan-4-yl)propan-1-one

C14H17F2NO2 — CID 55153345

IUPAC1-(3,4-difluorophenyl)-2-(1,4-oxazepan-4-yl)propan-1-one
SMILESCC(C(=O)c1ccc(F)c(F)c1)N1CCCOCC1
InChIInChI=1S/C14H17F2NO2/c1-10(17-5-2-7-19-8-6-17)14(18)11-3-4-12(15)13(16)9-11/h3-4,9-10H,2,5-8H2,1H3
InChIKeyRYPZJUBULSFLHK-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.26
Rot. Bonds3

About 1-(3,4-difluorophenyl)-2-(1,4-oxazepan-4-yl)propan-1-one

1-(3,4-difluorophenyl)-2-(1,4-oxazepan-4-yl)propan-1-one (PubChem CID 55153345) has the molecular formula C14H17F2NO2 and a molecular weight of 269.29 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-(1,4-oxazepan-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-(1,4-oxazepan-4-yl)propan-1-one
PubChem CID55153345
Molecular FormulaC14H17F2NO2
Molecular Weight269.29 g/mol
Exact Mass269.12
IUPAC Name1-(3,4-difluorophenyl)-2-(1,4-oxazepan-4-yl)propan-1-one
SMILESCC(C(=O)c1ccc(F)c(F)c1)N1CCCOCC1
InChIInChI=1S/C14H17F2NO2/c1-10(17-5-2-7-19-8-6-17)14(18)11-3-4-12(15)13(16)9-11/h3-4,9-10H,2,5-8H2,1H3
InChIKeyRYPZJUBULSFLHK-UHFFFAOYSA-N
XLogP2.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-difluorophenyl)-2-(4,4-dimethylpiperidin-1-yl)propan-1-one
CID 62930219
1-(3,4-difluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 43797080
N-(3,4-difluorophenyl)-2-morpholin-4-ylpropanamide
CID 46630811
1-(3,4-difluorophenyl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 104959387
1-(3,4-difluorophenyl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
CID 103356850
4-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]piperazine-2,6-dione
CID 66084368
1-(3-fluorophenyl)-2-piperidin-1-ylpropan-1-one
CID 45141805
3,4-difluoro-N-(2-methyl-3-morpholin-4-ylpropyl)benzamide
CID 110445678
1-(3,4-difluorophenyl)-2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one
CID 81464671
1-naphthalen-2-yl-2-piperidin-1-ylpropan-1-one;hydrochloride
CID 2845131
(3,4-difluorophenyl)-[4-(morpholin-4-ylmethyl)phenyl]methanone
CID 24724260
2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]propanamide
CID 110750479

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-(1,4-oxazepan-4-yl)propan-1-one?
The IUPAC name of 1-(3,4-difluorophenyl)-2-(1,4-oxazepan-4-yl)propan-1-one (CID 55153345) is 1-(3,4-difluorophenyl)-2-(1,4-oxazepan-4-yl)propan-1-one.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-(1,4-oxazepan-4-yl)propan-1-one?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-(1,4-oxazepan-4-yl)propan-1-one is CC(C(=O)c1ccc(F)c(F)c1)N1CCCOCC1.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-(1,4-oxazepan-4-yl)propan-1-one?
The InChIKey is RYPZJUBULSFLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2/c1-10(17-5-2-7-19-8-6-17)14(18)11-3-4-12(15)13(16)9-11/h3-4,9-10H,2,5-8H2,1H3.
What are the key properties of 1-(3,4-difluorophenyl)-2-(1,4-oxazepan-4-yl)propan-1-one?
1-(3,4-difluorophenyl)-2-(1,4-oxazepan-4-yl)propan-1-one has a molecular weight of 269.29 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-2-(1,4-oxazepan-4-yl)propan-1-one is sourced from PubChem (CID 55153345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).