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

C16H14N2O2 — CID 15019683

IUPAC2-methoxy-4-phenyl-3H-1,4-benzodiazepin-5-one
SMILESCOC1=Nc2ccccc2C(=O)N(c2ccccc2)C1
InChIInChI=1S/C16H14N2O2/c1-20-15-11-18(12-7-3-2-4-8-12)16(19)13-9-5-6-10-14(13)17-15/h2-10H,11H2,1H3
InChIKeyXTUHYTQMSSWDBV-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.02
Rot. Bonds1

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

2-methoxy-4-phenyl-3H-1,4-benzodiazepin-5-one (PubChem CID 15019683) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-methoxy-4-phenyl-3H-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name2-methoxy-4-phenyl-3H-1,4-benzodiazepin-5-one
PubChem CID15019683
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name2-methoxy-4-phenyl-3H-1,4-benzodiazepin-5-one
SMILESCOC1=Nc2ccccc2C(=O)N(c2ccccc2)C1
InChIInChI=1S/C16H14N2O2/c1-20-15-11-18(12-7-3-2-4-8-12)16(19)13-9-5-6-10-14(13)17-15/h2-10H,11H2,1H3
InChIKeyXTUHYTQMSSWDBV-UHFFFAOYSA-N
XLogP3.02
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-phenyl-3H-1,4-benzodiazepin-5-one?
The IUPAC name of 2-methoxy-4-phenyl-3H-1,4-benzodiazepin-5-one (CID 15019683) is 2-methoxy-4-phenyl-3H-1,4-benzodiazepin-5-one.
What is the SMILES notation for 2-methoxy-4-phenyl-3H-1,4-benzodiazepin-5-one?
The canonical SMILES for 2-methoxy-4-phenyl-3H-1,4-benzodiazepin-5-one is COC1=Nc2ccccc2C(=O)N(c2ccccc2)C1.
What is the InChIKey of 2-methoxy-4-phenyl-3H-1,4-benzodiazepin-5-one?
The InChIKey is XTUHYTQMSSWDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-20-15-11-18(12-7-3-2-4-8-12)16(19)13-9-5-6-10-14(13)17-15/h2-10H,11H2,1H3.
What are the key properties of 2-methoxy-4-phenyl-3H-1,4-benzodiazepin-5-one?
2-methoxy-4-phenyl-3H-1,4-benzodiazepin-5-one has a molecular weight of 266.30 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-phenyl-3H-1,4-benzodiazepin-5-one is sourced from PubChem (CID 15019683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).