1-(2,3-difluorobenzoyl)-4-(2-methylpropyl)-1,4-diazepan-5-one

C16H20F2N2O2 — CID 26343640

IUPAC1-(2,3-difluorobenzoyl)-4-(2-methylpropyl)-1,4-diazepan-5-one
SMILESCC(C)CN1CCN(C(=O)c2cccc(F)c2F)CCC1=O
InChIInChI=1S/C16H20F2N2O2/c1-11(2)10-20-9-8-19(7-6-14(20)21)16(22)12-4-3-5-13(17)15(12)18/h3-5,11H,6-10H2,1-2H3
InChIKeyFNGOBZHXJNMOFI-UHFFFAOYSA-N
MW310.34 g/mol
LogP2.30
Rot. Bonds3

About 1-(2,3-difluorobenzoyl)-4-(2-methylpropyl)-1,4-diazepan-5-one

1-(2,3-difluorobenzoyl)-4-(2-methylpropyl)-1,4-diazepan-5-one (PubChem CID 26343640) has the molecular formula C16H20F2N2O2 and a molecular weight of 310.34 g/mol. Its IUPAC name is 1-(2,3-difluorobenzoyl)-4-(2-methylpropyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2,3-difluorobenzoyl)-4-(2-methylpropyl)-1,4-diazepan-5-one
PubChem CID26343640
Molecular FormulaC16H20F2N2O2
Molecular Weight310.34 g/mol
Exact Mass310.15
IUPAC Name1-(2,3-difluorobenzoyl)-4-(2-methylpropyl)-1,4-diazepan-5-one
SMILESCC(C)CN1CCN(C(=O)c2cccc(F)c2F)CCC1=O
InChIInChI=1S/C16H20F2N2O2/c1-11(2)10-20-9-8-19(7-6-14(20)21)16(22)12-4-3-5-13(17)15(12)18/h3-5,11H,6-10H2,1-2H3
InChIKeyFNGOBZHXJNMOFI-UHFFFAOYSA-N
XLogP2.30
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-fluorobenzoyl)-4-(2-methylpropyl)-1,4-diazepan-5-one
CID 26345937
cyclopropyl-[4-(2,3-difluorobenzoyl)piperazin-1-yl]methanone
CID 62648905
2-[4-(2,3-difluorobenzoyl)piperazin-1-yl]butanenitrile
CID 63337429
(2,3-difluorophenyl)-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]methanone
CID 95601930
1-(6-ethyl-2-methylquinoline-4-carbonyl)-4-(2-methylpropyl)-1,4-diazepan-5-one
CID 28809404
2-(2,3-difluorobenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82855932
1-[(2S)-2-(3-chlorophenoxy)propanoyl]-4-(2-methylpropyl)-1,4-diazepan-5-one
CID 25364187
(2,3-difluorophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 62662160
(2,3-difluorophenyl)-(3,3-dimethylpyrrolidin-1-yl)methanone
CID 79036846
1-(2,3-difluorobenzoyl)piperidine-4-carboxylic acid
CID 62650616
[(1S)-2-[4-(2,3-difluorobenzoyl)piperazin-1-yl]-1-phenylethyl] 2,3-difluorobenzoate
CID 95351967
4-propyl-1-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one
CID 42419626

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluorobenzoyl)-4-(2-methylpropyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(2,3-difluorobenzoyl)-4-(2-methylpropyl)-1,4-diazepan-5-one (CID 26343640) is 1-(2,3-difluorobenzoyl)-4-(2-methylpropyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2,3-difluorobenzoyl)-4-(2-methylpropyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(2,3-difluorobenzoyl)-4-(2-methylpropyl)-1,4-diazepan-5-one is CC(C)CN1CCN(C(=O)c2cccc(F)c2F)CCC1=O.
What is the InChIKey of 1-(2,3-difluorobenzoyl)-4-(2-methylpropyl)-1,4-diazepan-5-one?
The InChIKey is FNGOBZHXJNMOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2O2/c1-11(2)10-20-9-8-19(7-6-14(20)21)16(22)12-4-3-5-13(17)15(12)18/h3-5,11H,6-10H2,1-2H3.
What are the key properties of 1-(2,3-difluorobenzoyl)-4-(2-methylpropyl)-1,4-diazepan-5-one?
1-(2,3-difluorobenzoyl)-4-(2-methylpropyl)-1,4-diazepan-5-one has a molecular weight of 310.34 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluorobenzoyl)-4-(2-methylpropyl)-1,4-diazepan-5-one is sourced from PubChem (CID 26343640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).