3-(1,4-diazepan-1-yl)-1-(4-fluoro-3-nitrophenyl)propan-1-one

C14H18FN3O3 — CID 82136481

IUPAC3-(1,4-diazepan-1-yl)-1-(4-fluoro-3-nitrophenyl)propan-1-one
SMILESO=C(CCN1CCCNCC1)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18FN3O3/c15-12-3-2-11(10-13(12)18(20)21)14(19)4-8-17-7-1-5-16-6-9-17/h2-3,10,16H,1,4-9H2
InChIKeyCXOGWLXHQLTKMZ-UHFFFAOYSA-N
MW295.31 g/mol
LogP1.60
Rot. Bonds5

About 3-(1,4-diazepan-1-yl)-1-(4-fluoro-3-nitrophenyl)propan-1-one

3-(1,4-diazepan-1-yl)-1-(4-fluoro-3-nitrophenyl)propan-1-one (PubChem CID 82136481) has the molecular formula C14H18FN3O3 and a molecular weight of 295.31 g/mol. Its IUPAC name is 3-(1,4-diazepan-1-yl)-1-(4-fluoro-3-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name3-(1,4-diazepan-1-yl)-1-(4-fluoro-3-nitrophenyl)propan-1-one
PubChem CID82136481
Molecular FormulaC14H18FN3O3
Molecular Weight295.31 g/mol
Exact Mass295.13
IUPAC Name3-(1,4-diazepan-1-yl)-1-(4-fluoro-3-nitrophenyl)propan-1-one
SMILESO=C(CCN1CCCNCC1)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C14H18FN3O3/c15-12-3-2-11(10-13(12)18(20)21)14(19)4-8-17-7-1-5-16-6-9-17/h2-3,10,16H,1,4-9H2
InChIKeyCXOGWLXHQLTKMZ-UHFFFAOYSA-N
XLogP1.60
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluoro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-one
CID 82136464
1-(3-chloro-4-fluorophenyl)-3-piperazin-1-ylpropan-1-one
CID 96667810
1-(3,4-difluorophenyl)-3-piperidin-1-ylpropan-1-one
CID 58514245
3-(1,4-diazepan-1-yl)-1-(4-methoxyphenyl)propan-1-one
CID 82064884
1-(4-fluoro-3-methylphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82050231
1-(1-acetyl-2,3-dihydroindol-5-yl)-3-(1,4-diazepan-1-yl)propan-1-one
CID 94724136
2-(1,4-diazepan-1-yl)-1-(3-nitrophenyl)ethanone
CID 62036433
1-(4-methylphenyl)-3-piperazin-1-ylpropan-1-one
CID 82064813
1-(1,4-diazepan-1-yl)-4-(3,4-difluorophenyl)butane-1,4-dione;hydrochloride
CID 119415843
1-[2-(2,5-difluoro-4-nitrophenoxy)ethyl]piperazine
CID 63597783
1-[(4-chloro-2-nitrophenyl)methyl]-1,4-diazepane
CID 62100052
1-(3,4-dihydroxy-5-nitrophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 11750651

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazepan-1-yl)-1-(4-fluoro-3-nitrophenyl)propan-1-one?
The IUPAC name of 3-(1,4-diazepan-1-yl)-1-(4-fluoro-3-nitrophenyl)propan-1-one (CID 82136481) is 3-(1,4-diazepan-1-yl)-1-(4-fluoro-3-nitrophenyl)propan-1-one.
What is the SMILES notation for 3-(1,4-diazepan-1-yl)-1-(4-fluoro-3-nitrophenyl)propan-1-one?
The canonical SMILES for 3-(1,4-diazepan-1-yl)-1-(4-fluoro-3-nitrophenyl)propan-1-one is O=C(CCN1CCCNCC1)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(1,4-diazepan-1-yl)-1-(4-fluoro-3-nitrophenyl)propan-1-one?
The InChIKey is CXOGWLXHQLTKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O3/c15-12-3-2-11(10-13(12)18(20)21)14(19)4-8-17-7-1-5-16-6-9-17/h2-3,10,16H,1,4-9H2.
What are the key properties of 3-(1,4-diazepan-1-yl)-1-(4-fluoro-3-nitrophenyl)propan-1-one?
3-(1,4-diazepan-1-yl)-1-(4-fluoro-3-nitrophenyl)propan-1-one has a molecular weight of 295.31 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diazepan-1-yl)-1-(4-fluoro-3-nitrophenyl)propan-1-one is sourced from PubChem (CID 82136481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).