1-(2-fluorobenzoyl)-4-(2-methylpropyl)-1,4-diazepan-5-one

C16H21FN2O2 — CID 26345937

IUPAC1-(2-fluorobenzoyl)-4-(2-methylpropyl)-1,4-diazepan-5-one
SMILESCC(C)CN1CCN(C(=O)c2ccccc2F)CCC1=O
InChIInChI=1S/C16H21FN2O2/c1-12(2)11-19-10-9-18(8-7-15(19)20)16(21)13-5-3-4-6-14(13)17/h3-6,12H,7-11H2,1-2H3
InChIKeyJGPUQABFWWNPHF-UHFFFAOYSA-N
MW292.35 g/mol
LogP2.16
Rot. Bonds3

About 1-(2-fluorobenzoyl)-4-(2-methylpropyl)-1,4-diazepan-5-one

1-(2-fluorobenzoyl)-4-(2-methylpropyl)-1,4-diazepan-5-one (PubChem CID 26345937) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is 1-(2-fluorobenzoyl)-4-(2-methylpropyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2-fluorobenzoyl)-4-(2-methylpropyl)-1,4-diazepan-5-one
PubChem CID26345937
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name1-(2-fluorobenzoyl)-4-(2-methylpropyl)-1,4-diazepan-5-one
SMILESCC(C)CN1CCN(C(=O)c2ccccc2F)CCC1=O
InChIInChI=1S/C16H21FN2O2/c1-12(2)11-19-10-9-18(8-7-15(19)20)16(21)13-5-3-4-6-14(13)17/h3-6,12H,7-11H2,1-2H3
InChIKeyJGPUQABFWWNPHF-UHFFFAOYSA-N
XLogP2.16
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-difluorobenzoyl)-4-(2-methylpropyl)-1,4-diazepan-5-one
CID 26343640
[4-(1-cyclopropylethyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 110708758
[4-(2-fluorobenzoyl)piperazin-1-yl]-phenylmethanone
CID 776715
1-(6-ethyl-2-methylquinoline-4-carbonyl)-4-(2-methylpropyl)-1,4-diazepan-5-one
CID 28809404
4-propyl-1-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one
CID 42419626
1-[2-(dimethylamino)benzoyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one
CID 42484729
(2-fluorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
CID 90589973
6-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-di(propan-2-yl)pyrimidine-2,4-dione
CID 53107581
(4-butylpiperazin-1-yl)-(2-fluorophenyl)methanone
CID 113072774
[4-(2,5-difluorobenzoyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 33466238
[4-(2,6-difluorophenyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 113081228
1-(2-fluorobenzoyl)pyrrolidin-2-one
CID 770090

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorobenzoyl)-4-(2-methylpropyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(2-fluorobenzoyl)-4-(2-methylpropyl)-1,4-diazepan-5-one (CID 26345937) is 1-(2-fluorobenzoyl)-4-(2-methylpropyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2-fluorobenzoyl)-4-(2-methylpropyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(2-fluorobenzoyl)-4-(2-methylpropyl)-1,4-diazepan-5-one is CC(C)CN1CCN(C(=O)c2ccccc2F)CCC1=O.
What is the InChIKey of 1-(2-fluorobenzoyl)-4-(2-methylpropyl)-1,4-diazepan-5-one?
The InChIKey is JGPUQABFWWNPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-12(2)11-19-10-9-18(8-7-15(19)20)16(21)13-5-3-4-6-14(13)17/h3-6,12H,7-11H2,1-2H3.
What are the key properties of 1-(2-fluorobenzoyl)-4-(2-methylpropyl)-1,4-diazepan-5-one?
1-(2-fluorobenzoyl)-4-(2-methylpropyl)-1,4-diazepan-5-one has a molecular weight of 292.35 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorobenzoyl)-4-(2-methylpropyl)-1,4-diazepan-5-one is sourced from PubChem (CID 26345937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).