[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-fluoro-6-methylpyridine-2-carboximidate

C23H19FN6O2 — CID 138514979

IUPAC[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-fluoro-6-methylpyridine-2-carboximidate
SMILES[H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(F)c(C)n1
InChIInChI=1S/C23H19FN6O2/c1-13-16(24)11-12-18(27-13)20(25)32-23(26)30-21-22(31)28-17-10-6-5-9-15(17)19(29-21)14-7-3-2-4-8-14/h2-12,21,25H,1H3,(H2,26,30)(H,28,31)/b25-20+
InChIKeyFIAZNXXRGNGKBX-LKUDQCMESA-N
MW430.44 g/mol
LogP3.00
Rot. Bonds3

About [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-fluoro-6-methylpyridine-2-carboximidate

[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-fluoro-6-methylpyridine-2-carboximidate (PubChem CID 138514979) has the molecular formula C23H19FN6O2 and a molecular weight of 430.44 g/mol. Its IUPAC name is [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-fluoro-6-methylpyridine-2-carboximidate.

Molecular Properties

Compound Name[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-fluoro-6-methylpyridine-2-carboximidate
PubChem CID138514979
Molecular FormulaC23H19FN6O2
Molecular Weight430.44 g/mol
Exact Mass430.16
IUPAC Name[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-fluoro-6-methylpyridine-2-carboximidate
SMILES[H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(F)c(C)n1
InChIInChI=1S/C23H19FN6O2/c1-13-16(24)11-12-18(27-13)20(25)32-23(26)30-21-22(31)28-17-10-6-5-9-15(17)19(29-21)14-7-3-2-4-8-14/h2-12,21,25H,1H3,(H2,26,30)(H,28,31)/b25-20+
InChIKeyFIAZNXXRGNGKBX-LKUDQCMESA-N
XLogP3.00
TPSA125.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-fluoro-6-methylpyridine-2-carboximidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-fluoro-6-methylpyridine-2-carboximidate?
The IUPAC name of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-fluoro-6-methylpyridine-2-carboximidate (CID 138514979) is [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-fluoro-6-methylpyridine-2-carboximidate.
What is the SMILES notation for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-fluoro-6-methylpyridine-2-carboximidate?
The canonical SMILES for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-fluoro-6-methylpyridine-2-carboximidate is [H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(F)c(C)n1.
What is the InChIKey of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-fluoro-6-methylpyridine-2-carboximidate?
The InChIKey is FIAZNXXRGNGKBX-LKUDQCMESA-N. The full InChI is InChI=1S/C23H19FN6O2/c1-13-16(24)11-12-18(27-13)20(25)32-23(26)30-21-22(31)28-17-10-6-5-9-15(17)19(29-21)14-7-3-2-4-8-14/h2-12,21,25H,1H3,(H2,26,30)(H,28,31)/b25-20+.
What are the key properties of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-fluoro-6-methylpyridine-2-carboximidate?
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-fluoro-6-methylpyridine-2-carboximidate has a molecular weight of 430.44 g/mol, XLogP of 3.00, 3 rotatable bonds, 3 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] 5-fluoro-6-methylpyridine-2-carboximidate is sourced from PubChem (CID 138514979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).