1-(1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one

C15H21FN2O — CID 82091540

IUPAC1-(1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one
SMILESO=C(CCCc1ccc(F)cc1)N1CCCNCC1
InChIInChI=1S/C15H21FN2O/c16-14-7-5-13(6-8-14)3-1-4-15(19)18-11-2-9-17-10-12-18/h5-8,17H,1-4,9-12H2
InChIKeyDFGAVFWQRJLIGN-UHFFFAOYSA-N
MW264.34 g/mol
LogP1.97
Rot. Bonds4

About 1-(1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one

1-(1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one (PubChem CID 82091540) has the molecular formula C15H21FN2O and a molecular weight of 264.34 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one
PubChem CID82091540
Molecular FormulaC15H21FN2O
Molecular Weight264.34 g/mol
Exact Mass264.16
IUPAC Name1-(1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one
SMILESO=C(CCCc1ccc(F)cc1)N1CCCNCC1
InChIInChI=1S/C15H21FN2O/c16-14-7-5-13(6-8-14)3-1-4-15(19)18-11-2-9-17-10-12-18/h5-8,17H,1-4,9-12H2
InChIKeyDFGAVFWQRJLIGN-UHFFFAOYSA-N
XLogP1.97
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-methylphenyl)-1-piperazin-1-ylbutan-1-one
CID 82086276
4-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)butan-1-one
CID 82486693
4-(4-oxo-4-piperazin-1-ylbutyl)benzonitrile
CID 83927436
4-(3,4-dichlorophenyl)-1-piperazin-1-ylbutan-1-one
CID 83931253
1-(1,4-diazepan-1-yl)-3-(2,6-difluorophenyl)propan-1-one
CID 83925366
1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-4-(4-fluorophenyl)butan-1-one
CID 110308630
N-[4-(4-fluorophenyl)butyl]piperazine-1-carboxamide
CID 70476993
1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110797192
1-piperazin-1-yl-4-(4-propylsulfanylphenyl)butan-1-one
CID 83935718
tert-butyl 4-[4-(4-fluorophenyl)butanoyl]piperazine-1-carboxylate
CID 110312062
3-[(4-fluorophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980411
N-[4-(1,4-diazepan-1-yl)-4-oxobutyl]-2,4-difluorobenzamide;hydrochloride
CID 119416755

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one?
The IUPAC name of 1-(1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one (CID 82091540) is 1-(1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one is O=C(CCCc1ccc(F)cc1)N1CCCNCC1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one?
The InChIKey is DFGAVFWQRJLIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O/c16-14-7-5-13(6-8-14)3-1-4-15(19)18-11-2-9-17-10-12-18/h5-8,17H,1-4,9-12H2.
What are the key properties of 1-(1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one?
1-(1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one has a molecular weight of 264.34 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 82091540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).