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

C16H15N3O2 — CID 21428199

IUPAC1-hydroxy-2-imino-4-methyl-3-phenyl-3H-1,4-benzodiazepin-5-one
SMILES[H]/N=C1/C(c2ccccc2)N(C)C(=O)c2ccccc2N1O
InChIInChI=1S/C16H15N3O2/c1-18-14(11-7-3-2-4-8-11)15(17)19(21)13-10-6-5-9-12(13)16(18)20/h2-10,14,17,21H,1H3/b17-15-
InChIKeyRNZCPKSFNOCYBJ-ICFOKQHNSA-N
MW281.31 g/mol
LogP2.69
Rot. Bonds1

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

1-hydroxy-2-imino-4-methyl-3-phenyl-3H-1,4-benzodiazepin-5-one (PubChem CID 21428199) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-hydroxy-2-imino-4-methyl-3-phenyl-3H-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name1-hydroxy-2-imino-4-methyl-3-phenyl-3H-1,4-benzodiazepin-5-one
PubChem CID21428199
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name1-hydroxy-2-imino-4-methyl-3-phenyl-3H-1,4-benzodiazepin-5-one
SMILES[H]/N=C1/C(c2ccccc2)N(C)C(=O)c2ccccc2N1O
InChIInChI=1S/C16H15N3O2/c1-18-14(11-7-3-2-4-8-11)15(17)19(21)13-10-6-5-9-12(13)16(18)20/h2-10,14,17,21H,1H3/b17-15-
InChIKeyRNZCPKSFNOCYBJ-ICFOKQHNSA-N
XLogP2.69
TPSA67.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-imino-4-methyl-3-phenyl-3H-1,4-benzodiazepin-5-one?
The IUPAC name of 1-hydroxy-2-imino-4-methyl-3-phenyl-3H-1,4-benzodiazepin-5-one (CID 21428199) is 1-hydroxy-2-imino-4-methyl-3-phenyl-3H-1,4-benzodiazepin-5-one.
What is the SMILES notation for 1-hydroxy-2-imino-4-methyl-3-phenyl-3H-1,4-benzodiazepin-5-one?
The canonical SMILES for 1-hydroxy-2-imino-4-methyl-3-phenyl-3H-1,4-benzodiazepin-5-one is [H]/N=C1/C(c2ccccc2)N(C)C(=O)c2ccccc2N1O.
What is the InChIKey of 1-hydroxy-2-imino-4-methyl-3-phenyl-3H-1,4-benzodiazepin-5-one?
The InChIKey is RNZCPKSFNOCYBJ-ICFOKQHNSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-18-14(11-7-3-2-4-8-11)15(17)19(21)13-10-6-5-9-12(13)16(18)20/h2-10,14,17,21H,1H3/b17-15-.
What are the key properties of 1-hydroxy-2-imino-4-methyl-3-phenyl-3H-1,4-benzodiazepin-5-one?
1-hydroxy-2-imino-4-methyl-3-phenyl-3H-1,4-benzodiazepin-5-one has a molecular weight of 281.31 g/mol, XLogP of 2.69, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-imino-4-methyl-3-phenyl-3H-1,4-benzodiazepin-5-one is sourced from PubChem (CID 21428199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).