7-phenyl-1,4-diazepan-5-one

C11H14N2O — CID 13048235

IUPAC7-phenyl-1,4-diazepan-5-one
SMILESO=C1CC(c2ccccc2)NCCN1
InChIInChI=1S/C11H14N2O/c14-11-8-10(12-6-7-13-11)9-4-2-1-3-5-9/h1-5,10,12H,6-8H2,(H,13,14)
InChIKeyUATUVKKDKVFGGB-UHFFFAOYSA-N
MW190.25 g/mol
LogP0.84
Rot. Bonds1

About 7-phenyl-1,4-diazepan-5-one

7-phenyl-1,4-diazepan-5-one (PubChem CID 13048235) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is 7-phenyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name7-phenyl-1,4-diazepan-5-one
PubChem CID13048235
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name7-phenyl-1,4-diazepan-5-one
SMILESO=C1CC(c2ccccc2)NCCN1
InChIInChI=1S/C11H14N2O/c14-11-8-10(12-6-7-13-11)9-4-2-1-3-5-9/h1-5,10,12H,6-8H2,(H,13,14)
InChIKeyUATUVKKDKVFGGB-UHFFFAOYSA-N
XLogP0.84
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-phenyl-1,4-diazepan-5-one?
The IUPAC name of 7-phenyl-1,4-diazepan-5-one (CID 13048235) is 7-phenyl-1,4-diazepan-5-one.
What is the SMILES notation for 7-phenyl-1,4-diazepan-5-one?
The canonical SMILES for 7-phenyl-1,4-diazepan-5-one is O=C1CC(c2ccccc2)NCCN1.
What is the InChIKey of 7-phenyl-1,4-diazepan-5-one?
The InChIKey is UATUVKKDKVFGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O/c14-11-8-10(12-6-7-13-11)9-4-2-1-3-5-9/h1-5,10,12H,6-8H2,(H,13,14).
What are the key properties of 7-phenyl-1,4-diazepan-5-one?
7-phenyl-1,4-diazepan-5-one has a molecular weight of 190.25 g/mol, XLogP of 0.84, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-1,4-diazepan-5-one is sourced from PubChem (CID 13048235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).