1-(1,4-diazepan-1-yl)-4-(3-fluorophenyl)-3-methylbutan-1-one

C16H23FN2O — CID 119418218

IUPAC1-(1,4-diazepan-1-yl)-4-(3-fluorophenyl)-3-methylbutan-1-one
SMILESCC(CC(=O)N1CCCNCC1)Cc1cccc(F)c1
InChIInChI=1S/C16H23FN2O/c1-13(10-14-4-2-5-15(17)12-14)11-16(20)19-8-3-6-18-7-9-19/h2,4-5,12-13,18H,3,6-11H2,1H3
InChIKeyQYZJPGLVRSFGJX-UHFFFAOYSA-N
MW278.37 g/mol
LogP2.22
Rot. Bonds4

About 1-(1,4-diazepan-1-yl)-4-(3-fluorophenyl)-3-methylbutan-1-one

1-(1,4-diazepan-1-yl)-4-(3-fluorophenyl)-3-methylbutan-1-one (PubChem CID 119418218) has the molecular formula C16H23FN2O and a molecular weight of 278.37 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-4-(3-fluorophenyl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-4-(3-fluorophenyl)-3-methylbutan-1-one
PubChem CID119418218
Molecular FormulaC16H23FN2O
Molecular Weight278.37 g/mol
Exact Mass278.18
IUPAC Name1-(1,4-diazepan-1-yl)-4-(3-fluorophenyl)-3-methylbutan-1-one
SMILESCC(CC(=O)N1CCCNCC1)Cc1cccc(F)c1
InChIInChI=1S/C16H23FN2O/c1-13(10-14-4-2-5-15(17)12-14)11-16(20)19-8-3-6-18-7-9-19/h2,4-5,12-13,18H,3,6-11H2,1H3
InChIKeyQYZJPGLVRSFGJX-UHFFFAOYSA-N
XLogP2.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-(3-fluorophenyl)-3-methylbutanoyl]-N,N-dimethylpiperazine-1-carboxamide
CID 71866997
1-(4-aminopiperidin-1-yl)-4-(3-fluorophenyl)-3-methylbutan-1-one
CID 119376448
4-(3-fluorophenyl)-1-[4-(1-hydroxypropan-2-yl)piperidin-1-yl]-3-methylbutan-1-one
CID 126835524
4-(3-fluorophenyl)-1-[2-(3-fluorophenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 120736192
1-[1-[4-(3-fluorophenyl)-3-methylbutanoyl]piperidin-4-yl]pyrrolidin-2-one
CID 71984328
1-[4-(3-fluorophenyl)-3-methylbutanoyl]-3-methylazetidine-3-carboxamide
CID 126819981
4-(2-chloro-6-fluorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one
CID 83925251
4-(4-chlorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one
CID 83931157
1-[4-[3-(3-fluorophenyl)propanoyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110604587
N-[(3-fluorophenyl)methyl]-N-methylpiperazine-1-carboxamide
CID 28802293
2-(1,4-diazepan-1-yl)-N-[2-(3-fluorophenyl)ethyl]-2-oxoacetamide
CID 43566464
1-(1,4-diazepan-1-yl)-3,4-diphenylbutan-1-one
CID 119416394

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-4-(3-fluorophenyl)-3-methylbutan-1-one?
The IUPAC name of 1-(1,4-diazepan-1-yl)-4-(3-fluorophenyl)-3-methylbutan-1-one (CID 119418218) is 1-(1,4-diazepan-1-yl)-4-(3-fluorophenyl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-4-(3-fluorophenyl)-3-methylbutan-1-one?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-4-(3-fluorophenyl)-3-methylbutan-1-one is CC(CC(=O)N1CCCNCC1)Cc1cccc(F)c1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-4-(3-fluorophenyl)-3-methylbutan-1-one?
The InChIKey is QYZJPGLVRSFGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O/c1-13(10-14-4-2-5-15(17)12-14)11-16(20)19-8-3-6-18-7-9-19/h2,4-5,12-13,18H,3,6-11H2,1H3.
What are the key properties of 1-(1,4-diazepan-1-yl)-4-(3-fluorophenyl)-3-methylbutan-1-one?
1-(1,4-diazepan-1-yl)-4-(3-fluorophenyl)-3-methylbutan-1-one has a molecular weight of 278.37 g/mol, XLogP of 2.22, 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-(3-fluorophenyl)-3-methylbutan-1-one is sourced from PubChem (CID 119418218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).