1-[4-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]propan-1-one

C16H24FN2O+ — CID 59362013

IUPAC1-[4-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[N+](C)(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C16H24FN2O/c1-3-16(20)18-9-4-11-19(2,12-10-18)13-14-5-7-15(17)8-6-14/h5-8H,3-4,9-13H2,1-2H3/q+1
InChIKeyGRNDHCYXZZNQET-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.41
Rot. Bonds3

About 1-[4-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]propan-1-one

1-[4-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]propan-1-one (PubChem CID 59362013) has the molecular formula C16H24FN2O+ and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]propan-1-one
PubChem CID59362013
Molecular FormulaC16H24FN2O+
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name1-[4-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[N+](C)(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C16H24FN2O/c1-3-16(20)18-9-4-11-19(2,12-10-18)13-14-5-7-15(17)8-6-14/h5-8H,3-4,9-13H2,1-2H3/q+1
InChIKeyGRNDHCYXZZNQET-UHFFFAOYSA-N
XLogP2.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(4-methoxyphenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]dodecan-1-one
CID 87512792
1-[4-[(4-fluorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]-2-(3,4,5-trimethoxyphenoxy)ethanone
CID 22264057
2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
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1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
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1-[4-ethyl-4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]octadecan-1-one bromide
CID 24944909
1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110797192
1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 110359111
1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one
CID 90608725
4-[2-(4-fluorophenyl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide
CID 110811568
2-(4-fluorophenyl)-1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]ethanone
CID 95337967
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110817138
1-(4-propanoyl-1,4-diazocan-1-yl)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]propan-1-one?
The IUPAC name of 1-[4-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]propan-1-one (CID 59362013) is 1-[4-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]propan-1-one is CCC(=O)N1CCC[N+](C)(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]propan-1-one?
The InChIKey is GRNDHCYXZZNQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN2O/c1-3-16(20)18-9-4-11-19(2,12-10-18)13-14-5-7-15(17)8-6-14/h5-8H,3-4,9-13H2,1-2H3/q+1.
What are the key properties of 1-[4-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]propan-1-one?
1-[4-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]propan-1-one has a molecular weight of 279.38 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenyl)methyl]-4-methyl-1,4-diazepan-4-ium-1-yl]propan-1-one is sourced from PubChem (CID 59362013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).