7-(3-fluoro-2,4-dimethylphenyl)-1,4-diazepan-5-one

C13H17FN2O — CID 84798191

IUPAC7-(3-fluoro-2,4-dimethylphenyl)-1,4-diazepan-5-one
SMILESCc1ccc(C2CC(=O)NCCN2)c(C)c1F
InChIInChI=1S/C13H17FN2O/c1-8-3-4-10(9(2)13(8)14)11-7-12(17)16-6-5-15-11/h3-4,11,15H,5-7H2,1-2H3,(H,16,17)
InChIKeyVKBBKQPYHDGMEA-UHFFFAOYSA-N
MW236.29 g/mol
LogP1.59
Rot. Bonds1

About 7-(3-fluoro-2,4-dimethylphenyl)-1,4-diazepan-5-one

7-(3-fluoro-2,4-dimethylphenyl)-1,4-diazepan-5-one (PubChem CID 84798191) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 7-(3-fluoro-2,4-dimethylphenyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name7-(3-fluoro-2,4-dimethylphenyl)-1,4-diazepan-5-one
PubChem CID84798191
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name7-(3-fluoro-2,4-dimethylphenyl)-1,4-diazepan-5-one
SMILESCc1ccc(C2CC(=O)NCCN2)c(C)c1F
InChIInChI=1S/C13H17FN2O/c1-8-3-4-10(9(2)13(8)14)11-7-12(17)16-6-5-15-11/h3-4,11,15H,5-7H2,1-2H3,(H,16,17)
InChIKeyVKBBKQPYHDGMEA-UHFFFAOYSA-N
XLogP1.59
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(3-fluoro-2,4-dimethylphenyl)-1,4-diazepan-5-one?
The IUPAC name of 7-(3-fluoro-2,4-dimethylphenyl)-1,4-diazepan-5-one (CID 84798191) is 7-(3-fluoro-2,4-dimethylphenyl)-1,4-diazepan-5-one.
What is the SMILES notation for 7-(3-fluoro-2,4-dimethylphenyl)-1,4-diazepan-5-one?
The canonical SMILES for 7-(3-fluoro-2,4-dimethylphenyl)-1,4-diazepan-5-one is Cc1ccc(C2CC(=O)NCCN2)c(C)c1F.
What is the InChIKey of 7-(3-fluoro-2,4-dimethylphenyl)-1,4-diazepan-5-one?
The InChIKey is VKBBKQPYHDGMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-8-3-4-10(9(2)13(8)14)11-7-12(17)16-6-5-15-11/h3-4,11,15H,5-7H2,1-2H3,(H,16,17).
What are the key properties of 7-(3-fluoro-2,4-dimethylphenyl)-1,4-diazepan-5-one?
7-(3-fluoro-2,4-dimethylphenyl)-1,4-diazepan-5-one has a molecular weight of 236.29 g/mol, XLogP of 1.59, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-fluoro-2,4-dimethylphenyl)-1,4-diazepan-5-one is sourced from PubChem (CID 84798191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).