8-methoxy-1-methyl-4-phenyl-3H-1,5-benzodiazepin-2-one

C17H16N2O2 — CID 665106

IUPAC8-methoxy-1-methyl-4-phenyl-3H-1,5-benzodiazepin-2-one
SMILESCOc1ccc2c(c1)N(C)C(=O)CC(c1ccccc1)=N2
InChIInChI=1S/C17H16N2O2/c1-19-16-10-13(21-2)8-9-14(16)18-15(11-17(19)20)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyHIAPSGXVDOYTJH-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.18
Rot. Bonds2

About 8-methoxy-1-methyl-4-phenyl-3H-1,5-benzodiazepin-2-one

8-methoxy-1-methyl-4-phenyl-3H-1,5-benzodiazepin-2-one (PubChem CID 665106) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 8-methoxy-1-methyl-4-phenyl-3H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name8-methoxy-1-methyl-4-phenyl-3H-1,5-benzodiazepin-2-one
PubChem CID665106
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name8-methoxy-1-methyl-4-phenyl-3H-1,5-benzodiazepin-2-one
SMILESCOc1ccc2c(c1)N(C)C(=O)CC(c1ccccc1)=N2
InChIInChI=1S/C17H16N2O2/c1-19-16-10-13(21-2)8-9-14(16)18-15(11-17(19)20)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyHIAPSGXVDOYTJH-UHFFFAOYSA-N
XLogP3.18
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-1-methyl-4-phenyl-3H-1,5-benzodiazepin-2-one?
The IUPAC name of 8-methoxy-1-methyl-4-phenyl-3H-1,5-benzodiazepin-2-one (CID 665106) is 8-methoxy-1-methyl-4-phenyl-3H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 8-methoxy-1-methyl-4-phenyl-3H-1,5-benzodiazepin-2-one?
The canonical SMILES for 8-methoxy-1-methyl-4-phenyl-3H-1,5-benzodiazepin-2-one is COc1ccc2c(c1)N(C)C(=O)CC(c1ccccc1)=N2.
What is the InChIKey of 8-methoxy-1-methyl-4-phenyl-3H-1,5-benzodiazepin-2-one?
The InChIKey is HIAPSGXVDOYTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-19-16-10-13(21-2)8-9-14(16)18-15(11-17(19)20)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3.
What are the key properties of 8-methoxy-1-methyl-4-phenyl-3H-1,5-benzodiazepin-2-one?
8-methoxy-1-methyl-4-phenyl-3H-1,5-benzodiazepin-2-one has a molecular weight of 280.33 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-1-methyl-4-phenyl-3H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 665106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).