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

C26H24FN7O3 — CID 174020957

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

[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-fluoro-6-morpholin-4-ylpyridine-3-carboximidate (PubChem CID 174020957) has the molecular formula C26H24FN7O3 and a molecular weight of 501.52 g/mol. Its IUPAC name is [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-fluoro-6-morpholin-4-ylpyridine-3-carboximidate.

Molecular Properties

• Compound Name: [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-fluoro-6-morpholin-4-ylpyridine-3-carboximidate
• PubChem CID: 174020957
• Molecular Formula: C26H24FN7O3
• Molecular Weight: 501.52 g/mol
• Exact Mass: 501.19
• IUPAC Name: [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-fluoro-6-morpholin-4-ylpyridine-3-carboximidate
• SMILES: [H]/N=C(/OC(N)=NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(N2CCOCC2)nc1F
• InChI: InChI=1S/C26H24FN7O3/c27-22-18(10-11-20(31-22)34-12-14-36-15-13-34)23(28)37-26(29)33-24-25(35)30-19-9-5-4-8-17(19)21(32-24)16-6-2-1-3-7-16/h1-11,24,28H,12-15H2,(H2,29,33)(H,30,35)/b28-23+
• InChIKey: HDOQGISBNJTTEB-WEMUOSSPSA-N
• XLogP: 2.53
• TPSA: 138.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.52
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-fluoro-6-morpholin-4-ylpyridine-3-carboximidate?

The IUPAC name of [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-fluoro-6-morpholin-4-ylpyridine-3-carboximidate (CID 174020957) is [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-fluoro-6-morpholin-4-ylpyridine-3-carboximidate.

What is the SMILES notation for [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-fluoro-6-morpholin-4-ylpyridine-3-carboximidate?

The canonical SMILES for [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-fluoro-6-morpholin-4-ylpyridine-3-carboximidate is [H]/N=C(/OC(N)=NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(N2CCOCC2)nc1F.

What is the InChIKey of [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-fluoro-6-morpholin-4-ylpyridine-3-carboximidate?

The InChIKey is HDOQGISBNJTTEB-WEMUOSSPSA-N. The full InChI is InChI=1S/C26H24FN7O3/c27-22-18(10-11-20(31-22)34-12-14-36-15-13-34)23(28)37-26(29)33-24-25(35)30-19-9-5-4-8-17(19)21(32-24)16-6-2-1-3-7-16/h1-11,24,28H,12-15H2,(H2,29,33)(H,30,35)/b28-23+.

What are the key properties of [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-fluoro-6-morpholin-4-ylpyridine-3-carboximidate?

[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-fluoro-6-morpholin-4-ylpyridine-3-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 [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 2-fluoro-6-morpholin-4-ylpyridine-3-carboximidate is sourced from PubChem (CID 174020957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).