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

C16H14N2O — CID 613843

IUPAC1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)CN=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C16H14N2O/c1-18-14-10-6-5-9-13(14)16(17-11-15(18)19)12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChIKeyPLZWYQYDWCXHTF-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.50
Rot. Bonds1

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

1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 613843) has the molecular formula C16H14N2O and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID613843
Molecular FormulaC16H14N2O
Molecular Weight250.30 g/mol
Exact Mass250.11
IUPAC Name1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)CN=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C16H14N2O/c1-18-14-10-6-5-9-13(14)16(17-11-15(18)19)12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChIKeyPLZWYQYDWCXHTF-UHFFFAOYSA-N
XLogP2.50
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 613843) is 1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one is CN1C(=O)CN=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is PLZWYQYDWCXHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O/c1-18-14-10-6-5-9-13(14)16(17-11-15(18)19)12-7-3-2-4-8-12/h2-10H,11H2,1H3.
What are the key properties of 1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 250.30 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 613843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).