4-amino-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]butan-1-one

C16H24FN3O — CID 119838924

IUPAC4-amino-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]butan-1-one
SMILESNCCCC(=O)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C16H24FN3O/c17-15-6-4-14(5-7-15)13-19-9-2-10-20(12-11-19)16(21)3-1-8-18/h4-7H,1-3,8-13,18H2
InChIKeyLGNQUUORMRKZRO-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.60
Rot. Bonds5

About 4-amino-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]butan-1-one

4-amino-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]butan-1-one (PubChem CID 119838924) has the molecular formula C16H24FN3O and a molecular weight of 293.39 g/mol. Its IUPAC name is 4-amino-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name4-amino-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]butan-1-one
PubChem CID119838924
Molecular FormulaC16H24FN3O
Molecular Weight293.39 g/mol
Exact Mass293.19
IUPAC Name4-amino-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]butan-1-one
SMILESNCCCC(=O)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C16H24FN3O/c17-15-6-4-14(5-7-15)13-19-9-2-10-20(12-11-19)16(21)3-1-8-18/h4-7H,1-3,8-13,18H2
InChIKeyLGNQUUORMRKZRO-UHFFFAOYSA-N
XLogP1.60
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-fluorophenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134046846
1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one
CID 70786553
3-(4-ethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134010025
1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one
CID 134009968
2,4-difluoro-N-[4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-oxobutyl]benzamide
CID 55550622
1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 43251745
3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134010080
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride
CID 119838988
3-(2,4-dimethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134010057
2-[4-[3-(4-fluorophenyl)propanoyl]-1,4-diazepan-1-yl]acetamide
CID 47078406
1-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]pyridin-2-one
CID 70767330
4-amino-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119832689

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 4-amino-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]butan-1-one (CID 119838924) is 4-amino-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 4-amino-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 4-amino-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]butan-1-one is NCCCC(=O)N1CCCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 4-amino-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is LGNQUUORMRKZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O/c17-15-6-4-14(5-7-15)13-19-9-2-10-20(12-11-19)16(21)3-1-8-18/h4-7H,1-3,8-13,18H2.
What are the key properties of 4-amino-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]butan-1-one?
4-amino-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 293.39 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 119838924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).