4-benzyl-1,3-diazepin-2-one

C12H10N2O — CID 19421704

IUPAC4-benzyl-1,3-diazepin-2-one
SMILESO=c1ncccc(Cc2ccccc2)n1
InChIInChI=1S/C12H10N2O/c15-12-13-8-4-7-11(14-12)9-10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyHHVIPGYWIHLNFW-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.43
Rot. Bonds2

About 4-benzyl-1,3-diazepin-2-one

4-benzyl-1,3-diazepin-2-one (PubChem CID 19421704) has the molecular formula C12H10N2O and a molecular weight of 198.22 g/mol. Its IUPAC name is 4-benzyl-1,3-diazepin-2-one.

Molecular Properties

Compound Name4-benzyl-1,3-diazepin-2-one
PubChem CID19421704
Molecular FormulaC12H10N2O
Molecular Weight198.22 g/mol
Exact Mass198.08
IUPAC Name4-benzyl-1,3-diazepin-2-one
SMILESO=c1ncccc(Cc2ccccc2)n1
InChIInChI=1S/C12H10N2O/c15-12-13-8-4-7-11(14-12)9-10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyHHVIPGYWIHLNFW-UHFFFAOYSA-N
XLogP1.43
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1,3-diazepin-2-one?
The IUPAC name of 4-benzyl-1,3-diazepin-2-one (CID 19421704) is 4-benzyl-1,3-diazepin-2-one.
What is the SMILES notation for 4-benzyl-1,3-diazepin-2-one?
The canonical SMILES for 4-benzyl-1,3-diazepin-2-one is O=c1ncccc(Cc2ccccc2)n1.
What is the InChIKey of 4-benzyl-1,3-diazepin-2-one?
The InChIKey is HHVIPGYWIHLNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O/c15-12-13-8-4-7-11(14-12)9-10-5-2-1-3-6-10/h1-8H,9H2.
What are the key properties of 4-benzyl-1,3-diazepin-2-one?
4-benzyl-1,3-diazepin-2-one has a molecular weight of 198.22 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1,3-diazepin-2-one is sourced from PubChem (CID 19421704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).