4-methyl-1-(2,3,4,5-tetrafluorobenzoyl)-1,4-diazepan-5-one

C13H12F4N2O2 — CID 126825028

IUPAC4-methyl-1-(2,3,4,5-tetrafluorobenzoyl)-1,4-diazepan-5-one
SMILESCN1CCN(C(=O)c2cc(F)c(F)c(F)c2F)CCC1=O
InChIInChI=1S/C13H12F4N2O2/c1-18-4-5-19(3-2-9(18)20)13(21)7-6-8(14)11(16)12(17)10(7)15/h6H,2-5H2,1H3
InChIKeySQEZVPLRUUOMNB-UHFFFAOYSA-N
MW304.24 g/mol
LogP1.55
Rot. Bonds1

About 4-methyl-1-(2,3,4,5-tetrafluorobenzoyl)-1,4-diazepan-5-one

4-methyl-1-(2,3,4,5-tetrafluorobenzoyl)-1,4-diazepan-5-one (PubChem CID 126825028) has the molecular formula C13H12F4N2O2 and a molecular weight of 304.24 g/mol. Its IUPAC name is 4-methyl-1-(2,3,4,5-tetrafluorobenzoyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-methyl-1-(2,3,4,5-tetrafluorobenzoyl)-1,4-diazepan-5-one
PubChem CID126825028
Molecular FormulaC13H12F4N2O2
Molecular Weight304.24 g/mol
Exact Mass304.08
IUPAC Name4-methyl-1-(2,3,4,5-tetrafluorobenzoyl)-1,4-diazepan-5-one
SMILESCN1CCN(C(=O)c2cc(F)c(F)c(F)c2F)CCC1=O
InChIInChI=1S/C13H12F4N2O2/c1-18-4-5-19(3-2-9(18)20)13(21)7-6-8(14)11(16)12(17)10(7)15/h6H,2-5H2,1H3
InChIKeySQEZVPLRUUOMNB-UHFFFAOYSA-N
XLogP1.55
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.24
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-4-methyl-1,4-diazepan-5-one
CID 136554095
[4-(1-hydroxypropan-2-yl)piperidin-1-yl]-(2,3,4,5-tetrafluorophenyl)methanone
CID 126822054
4-methyl-1-(5-methyl-1,2-thiazole-3-carbonyl)-1,4-diazepan-5-one
CID 126825030
4-(2-fluoro-5-methylbenzoyl)-1-methylpiperazin-2-one
CID 64680512
1,2-oxazolidin-2-yl-(2,3,4,5-tetrafluorophenyl)methanone
CID 113375603
[3-(hydroxymethyl)pyrrolidin-1-yl]-(2,3,4,5-tetrafluorophenyl)methanone
CID 55065222
4-methyl-1-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]-1,4-diazepan-5-one
CID 74232399
2,3,4,5-tetrafluorobenzoic acid;tetrahydrofluoride
CID 175062708
morpholin-4-yl-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 61226112
(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-(2,3,4,5-tetrafluorophenyl)methanone
CID 2127586
4-(2-chloro-4-fluorobenzoyl)-1-methylpiperazin-2-one
CID 25269089
5-(2,3,4,5-tetrafluorobenzoyl)-5-azaspiro[3.5]nonan-8-one
CID 126837198

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2,3,4,5-tetrafluorobenzoyl)-1,4-diazepan-5-one?
The IUPAC name of 4-methyl-1-(2,3,4,5-tetrafluorobenzoyl)-1,4-diazepan-5-one (CID 126825028) is 4-methyl-1-(2,3,4,5-tetrafluorobenzoyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-methyl-1-(2,3,4,5-tetrafluorobenzoyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-methyl-1-(2,3,4,5-tetrafluorobenzoyl)-1,4-diazepan-5-one is CN1CCN(C(=O)c2cc(F)c(F)c(F)c2F)CCC1=O.
What is the InChIKey of 4-methyl-1-(2,3,4,5-tetrafluorobenzoyl)-1,4-diazepan-5-one?
The InChIKey is SQEZVPLRUUOMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4N2O2/c1-18-4-5-19(3-2-9(18)20)13(21)7-6-8(14)11(16)12(17)10(7)15/h6H,2-5H2,1H3.
What are the key properties of 4-methyl-1-(2,3,4,5-tetrafluorobenzoyl)-1,4-diazepan-5-one?
4-methyl-1-(2,3,4,5-tetrafluorobenzoyl)-1,4-diazepan-5-one has a molecular weight of 304.24 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2,3,4,5-tetrafluorobenzoyl)-1,4-diazepan-5-one is sourced from PubChem (CID 126825028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).