[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-oxo-1H-pyridine-4-carboximidate

C22H18N6O3 — CID 138514941

IUPAC[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-oxo-1H-pyridine-4-carboximidate
SMILES[H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1cc[nH]c(=O)c1
InChIInChI=1S/C22H18N6O3/c23-19(14-10-11-25-17(29)12-14)31-22(24)28-20-21(30)26-16-9-5-4-8-15(16)18(27-20)13-6-2-1-3-7-13/h1-12,20,23H,(H2,24,28)(H,25,29)(H,26,30)/b23-19+
InChIKeyBZZMKNOIFNNXIC-FCDQGJHFSA-N
MW414.43 g/mol
LogP1.85
Rot. Bonds3

About [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-oxo-1H-pyridine-4-carboximidate

[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-oxo-1H-pyridine-4-carboximidate (PubChem CID 138514941) has the molecular formula C22H18N6O3 and a molecular weight of 414.43 g/mol. Its IUPAC name is [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-oxo-1H-pyridine-4-carboximidate.

Molecular Properties

Compound Name[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-oxo-1H-pyridine-4-carboximidate
PubChem CID138514941
Molecular FormulaC22H18N6O3
Molecular Weight414.43 g/mol
Exact Mass414.14
IUPAC Name[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-oxo-1H-pyridine-4-carboximidate
SMILES[H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1cc[nH]c(=O)c1
InChIInChI=1S/C22H18N6O3/c23-19(14-10-11-25-17(29)12-14)31-22(24)28-20-21(30)26-16-9-5-4-8-15(16)18(27-20)13-6-2-1-3-7-13/h1-12,20,23H,(H2,24,28)(H,25,29)(H,26,30)/b23-19+
InChIKeyBZZMKNOIFNNXIC-FCDQGJHFSA-N
XLogP1.85
TPSA145.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-oxo-1H-pyridine-4-carboximidate?
The IUPAC name of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-oxo-1H-pyridine-4-carboximidate (CID 138514941) is [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-oxo-1H-pyridine-4-carboximidate.
What is the SMILES notation for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-oxo-1H-pyridine-4-carboximidate?
The canonical SMILES for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-oxo-1H-pyridine-4-carboximidate is [H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1cc[nH]c(=O)c1.
What is the InChIKey of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-oxo-1H-pyridine-4-carboximidate?
The InChIKey is BZZMKNOIFNNXIC-FCDQGJHFSA-N. The full InChI is InChI=1S/C22H18N6O3/c23-19(14-10-11-25-17(29)12-14)31-22(24)28-20-21(30)26-16-9-5-4-8-15(16)18(27-20)13-6-2-1-3-7-13/h1-12,20,23H,(H2,24,28)(H,25,29)(H,26,30)/b23-19+.
What are the key properties of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-oxo-1H-pyridine-4-carboximidate?
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-oxo-1H-pyridine-4-carboximidate has a molecular weight of 414.43 g/mol, XLogP of 1.85, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-oxo-1H-pyridine-4-carboximidate is sourced from PubChem (CID 138514941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).