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

C31H24F3N7O3 — CID 174021204

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

[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-(2,3-dihydro-1,4-benzoxazin-4-yl)-5-(trifluoromethyl)pyridine-2-carboximidate (PubChem CID 174021204) has the molecular formula C31H24F3N7O3 and a molecular weight of 599.57 g/mol. Its IUPAC name is [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-(2,3-dihydro-1,4-benzoxazin-4-yl)-5-(trifluoromethyl)pyridine-2-carboximidate.

Molecular Properties

• Compound Name: [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-(2,3-dihydro-1,4-benzoxazin-4-yl)-5-(trifluoromethyl)pyridine-2-carboximidate
• PubChem CID: 174021204
• Molecular Formula: C31H24F3N7O3
• Molecular Weight: 599.57 g/mol
• Exact Mass: 599.19
• IUPAC Name: [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-(2,3-dihydro-1,4-benzoxazin-4-yl)-5-(trifluoromethyl)pyridine-2-carboximidate
• SMILES: [H]/N=C(\OC(N)=NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ncc(C(F)(F)F)cc1N1CCOc2ccccc21
• InChI: InChI=1S/C31H24F3N7O3/c32-31(33,34)19-16-23(41-14-15-43-24-13-7-6-12-22(24)41)26(37-17-19)27(35)44-30(36)40-28-29(42)38-21-11-5-4-10-20(21)25(39-28)18-8-2-1-3-9-18/h1-13,16-17,28,35H,14-15H2,(H2,36,40)(H,38,42)/b35-27-
• InChIKey: UEZBYRZLSRUDCX-LSWMGQQCSA-N
• XLogP: 5.10
• TPSA: 138.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.57
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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] 3-(2,3-dihydro-1,4-benzoxazin-4-yl)-5-(trifluoromethyl)pyridine-2-carboximidate?

The IUPAC name of [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-(2,3-dihydro-1,4-benzoxazin-4-yl)-5-(trifluoromethyl)pyridine-2-carboximidate (CID 174021204) is [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-(2,3-dihydro-1,4-benzoxazin-4-yl)-5-(trifluoromethyl)pyridine-2-carboximidate.

What is the SMILES notation for [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-(2,3-dihydro-1,4-benzoxazin-4-yl)-5-(trifluoromethyl)pyridine-2-carboximidate?

The canonical SMILES for [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-(2,3-dihydro-1,4-benzoxazin-4-yl)-5-(trifluoromethyl)pyridine-2-carboximidate is [H]/N=C(\OC(N)=NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ncc(C(F)(F)F)cc1N1CCOc2ccccc21.

What is the InChIKey of [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-(2,3-dihydro-1,4-benzoxazin-4-yl)-5-(trifluoromethyl)pyridine-2-carboximidate?

The InChIKey is UEZBYRZLSRUDCX-LSWMGQQCSA-N. The full InChI is InChI=1S/C31H24F3N7O3/c32-31(33,34)19-16-23(41-14-15-43-24-13-7-6-12-22(24)41)26(37-17-19)27(35)44-30(36)40-28-29(42)38-21-11-5-4-10-20(21)25(39-28)18-8-2-1-3-9-18/h1-13,16-17,28,35H,14-15H2,(H2,36,40)(H,38,42)/b35-27-.

What are the key properties of [N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-(2,3-dihydro-1,4-benzoxazin-4-yl)-5-(trifluoromethyl)pyridine-2-carboximidate?

[N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-(2,3-dihydro-1,4-benzoxazin-4-yl)-5-(trifluoromethyl)pyridine-2-carboximidate has a molecular weight of 599.57 g/mol, XLogP of 5.10, 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] 3-(2,3-dihydro-1,4-benzoxazin-4-yl)-5-(trifluoromethyl)pyridine-2-carboximidate is sourced from PubChem (CID 174021204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).