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

C26H24FN7O3 — CID 138514864

IUPAC[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-fluoro-3-morpholin-4-ylpyridine-2-carboximidate
SMILES[H]/N=C(\O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1ncc(F)cc1N1CCOCC1
InChIInChI=1S/C26H24FN7O3/c27-17-14-20(34-10-12-36-13-11-34)22(30-15-17)23(28)37-26(29)33-24-25(35)31-19-9-5-4-8-18(19)21(32-24)16-6-2-1-3-7-16/h1-9,14-15,24,28H,10-13H2,(H2,29,33)(H,31,35)/b28-23-
InChIKeyWFBMLCPXFKVZED-NFFVHWSESA-N
MW501.52 g/mol
LogP2.53
Rot. Bonds4

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

[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-fluoro-3-morpholin-4-ylpyridine-2-carboximidate (PubChem CID 138514864) has the molecular formula C26H24FN7O3 and a molecular weight of 501.52 g/mol. Its IUPAC name is [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-fluoro-3-morpholin-4-ylpyridine-2-carboximidate.

Molecular Properties

Compound Name[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-fluoro-3-morpholin-4-ylpyridine-2-carboximidate
PubChem CID138514864
Molecular FormulaC26H24FN7O3
Molecular Weight501.52 g/mol
Exact Mass501.19
IUPAC Name[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-fluoro-3-morpholin-4-ylpyridine-2-carboximidate
SMILES[H]/N=C(\O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1ncc(F)cc1N1CCOCC1
InChIInChI=1S/C26H24FN7O3/c27-17-14-20(34-10-12-36-13-11-34)22(30-15-17)23(28)37-26(29)33-24-25(35)31-19-9-5-4-8-18(19)21(32-24)16-6-2-1-3-7-16/h1-9,14-15,24,28H,10-13H2,(H2,29,33)(H,31,35)/b28-23-
InChIKeyWFBMLCPXFKVZED-NFFVHWSESA-N
XLogP2.53
TPSA138.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.52
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-3-morpholin-4-ylpyridine-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-3-morpholin-4-ylpyridine-2-carboximidate?
The IUPAC name of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-fluoro-3-morpholin-4-ylpyridine-2-carboximidate (CID 138514864) is [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-fluoro-3-morpholin-4-ylpyridine-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-3-morpholin-4-ylpyridine-2-carboximidate?
The canonical SMILES for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-fluoro-3-morpholin-4-ylpyridine-2-carboximidate is [H]/N=C(\O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1ncc(F)cc1N1CCOCC1.
What is the InChIKey of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-fluoro-3-morpholin-4-ylpyridine-2-carboximidate?
The InChIKey is WFBMLCPXFKVZED-NFFVHWSESA-N. The full InChI is InChI=1S/C26H24FN7O3/c27-17-14-20(34-10-12-36-13-11-34)22(30-15-17)23(28)37-26(29)33-24-25(35)31-19-9-5-4-8-18(19)21(32-24)16-6-2-1-3-7-16/h1-9,14-15,24,28H,10-13H2,(H2,29,33)(H,31,35)/b28-23-.
What are the key properties of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-fluoro-3-morpholin-4-ylpyridine-2-carboximidate?
[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-fluoro-3-morpholin-4-ylpyridine-2-carboximidate has a molecular weight of 501.52 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 8 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-3-morpholin-4-ylpyridine-2-carboximidate is sourced from PubChem (CID 138514864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).