3-methyl-5-(4-methylbenzoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C18H18N2O2 — CID 20896294

IUPAC3-methyl-5-(4-methylbenzoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCc1ccc(C(=O)N2CC(C)C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C18H18N2O2/c1-12-7-9-14(10-8-12)18(22)20-11-13(2)17(21)19-15-5-3-4-6-16(15)20/h3-10,13H,11H2,1-2H3,(H,19,21)
InChIKeyAMIFCJYQSNFSFX-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.23
Rot. Bonds1

About 3-methyl-5-(4-methylbenzoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one

3-methyl-5-(4-methylbenzoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 20896294) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-methyl-5-(4-methylbenzoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name3-methyl-5-(4-methylbenzoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID20896294
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name3-methyl-5-(4-methylbenzoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCc1ccc(C(=O)N2CC(C)C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C18H18N2O2/c1-12-7-9-14(10-8-12)18(22)20-11-13(2)17(21)19-15-5-3-4-6-16(15)20/h3-10,13H,11H2,1-2H3,(H,19,21)
InChIKeyAMIFCJYQSNFSFX-UHFFFAOYSA-N
XLogP3.23
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(4-methylbenzoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 3-methyl-5-(4-methylbenzoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 20896294) is 3-methyl-5-(4-methylbenzoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 3-methyl-5-(4-methylbenzoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 3-methyl-5-(4-methylbenzoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is Cc1ccc(C(=O)N2CC(C)C(=O)Nc3ccccc32)cc1.
What is the InChIKey of 3-methyl-5-(4-methylbenzoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is AMIFCJYQSNFSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-12-7-9-14(10-8-12)18(22)20-11-13(2)17(21)19-15-5-3-4-6-16(15)20/h3-10,13H,11H2,1-2H3,(H,19,21).
What are the key properties of 3-methyl-5-(4-methylbenzoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
3-methyl-5-(4-methylbenzoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 294.35 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(4-methylbenzoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 20896294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).