1,7-dimethyl-5-phenyl-3H-1,4-benzodiazepin-2-one

C17H16N2O — CID 1108855

IUPAC1,7-dimethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2C
InChIInChI=1S/C17H16N2O/c1-12-8-9-15-14(10-12)17(13-6-4-3-5-7-13)18-11-16(20)19(15)2/h3-10H,11H2,1-2H3
InChIKeyVWWWLWMLFDONRJ-UHFFFAOYSA-N
MW264.33 g/mol
LogP2.81
Rot. Bonds1

About 1,7-dimethyl-5-phenyl-3H-1,4-benzodiazepin-2-one

1,7-dimethyl-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 1108855) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is 1,7-dimethyl-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name1,7-dimethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID1108855
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name1,7-dimethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2C
InChIInChI=1S/C17H16N2O/c1-12-8-9-15-14(10-12)17(13-6-4-3-5-7-13)18-11-16(20)19(15)2/h3-10H,11H2,1-2H3
InChIKeyVWWWLWMLFDONRJ-UHFFFAOYSA-N
XLogP2.81
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,7-dimethyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 1,7-dimethyl-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 1108855) is 1,7-dimethyl-5-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 1,7-dimethyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 1,7-dimethyl-5-phenyl-3H-1,4-benzodiazepin-2-one is Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2C.
What is the InChIKey of 1,7-dimethyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is VWWWLWMLFDONRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O/c1-12-8-9-15-14(10-12)17(13-6-4-3-5-7-13)18-11-16(20)19(15)2/h3-10H,11H2,1-2H3.
What are the key properties of 1,7-dimethyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
1,7-dimethyl-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 264.33 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethyl-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 1108855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).