1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one

C13H15FN2O2 — CID 55025671

IUPAC1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one
SMILESCc1ccc(C(=O)N2CCNC(=O)CC2)cc1F
InChIInChI=1S/C13H15FN2O2/c1-9-2-3-10(8-11(9)14)13(18)16-6-4-12(17)15-5-7-16/h2-3,8H,4-7H2,1H3,(H,15,17)
InChIKeyXRNWPLJJRYUAQV-UHFFFAOYSA-N
MW250.27 g/mol
LogP1.10
Rot. Bonds1

About 1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one

1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one (PubChem CID 55025671) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one
PubChem CID55025671
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one
SMILESCc1ccc(C(=O)N2CCNC(=O)CC2)cc1F
InChIInChI=1S/C13H15FN2O2/c1-9-2-3-10(8-11(9)14)13(18)16-6-4-12(17)15-5-7-16/h2-3,8H,4-7H2,1H3,(H,15,17)
InChIKeyXRNWPLJJRYUAQV-UHFFFAOYSA-N
XLogP1.10
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-amino-4-methylbenzoyl)-1,4-diazepan-5-one
CID 63003194
ethene;1-(3-fluoro-4-methylbenzoyl)piperidin-4-one
CID 67568721
1-[4-(ethylamino)-3-methylbenzoyl]-1,4-diazepan-5-one
CID 63211499
[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)methanone
CID 119046124
1-(4-aminobenzoyl)-1,4-diazepan-5-one
CID 63003560
1-[4-(trifluoromethylsulfonyl)benzoyl]-1,4-diazepan-5-one
CID 95164261
1-[2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 60505637
(3-bromophenyl)-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone
CID 55878769
1-(3-iodobenzoyl)-1,4-diazepan-5-one
CID 60707871
1-(2-fluoro-4-hydroxybenzoyl)-1,4-diazepan-5-one
CID 104929759
4-(3-bromo-4-fluorobenzoyl)piperazin-2-one
CID 103706381
1-(5-amino-2,4-dimethylbenzoyl)-1,4-diazepan-5-one
CID 102705540

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one (CID 55025671) is 1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one is Cc1ccc(C(=O)N2CCNC(=O)CC2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one?
The InChIKey is XRNWPLJJRYUAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-9-2-3-10(8-11(9)14)13(18)16-6-4-12(17)15-5-7-16/h2-3,8H,4-7H2,1H3,(H,15,17).
What are the key properties of 1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one?
1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one has a molecular weight of 250.27 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one is sourced from PubChem (CID 55025671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).