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

C27H24F3N7O3 — CID 145236565

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

[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-(oxolan-3-ylamino)-5-(trifluoromethyl)pyridine-2-carboximidate (PubChem CID 145236565) has the molecular formula C27H24F3N7O3 and a molecular weight of 551.53 g/mol. Its IUPAC name is [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-(oxolan-3-ylamino)-5-(trifluoromethyl)pyridine-2-carboximidate.

Molecular Properties

• Compound Name: [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-(oxolan-3-ylamino)-5-(trifluoromethyl)pyridine-2-carboximidate
• PubChem CID: 145236565
• Molecular Formula: C27H24F3N7O3
• Molecular Weight: 551.53 g/mol
• Exact Mass: 551.19
• IUPAC Name: [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-(oxolan-3-ylamino)-5-(trifluoromethyl)pyridine-2-carboximidate
• SMILES: [H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1ncc(C(F)(F)F)cc1NC1CCOC1
• InChI: InChI=1S/C27H24F3N7O3/c28-27(29,30)16-12-20(34-17-10-11-39-14-17)22(33-13-16)23(31)40-26(32)37-24-25(38)35-19-9-5-4-8-18(19)21(36-24)15-6-2-1-3-7-15/h1-9,12-13,17,24,31,34H,10-11,14H2,(H2,32,37)(H,35,38)/b31-23+
• InChIKey: VLMMQRILEVNISZ-UQRQXUALSA-N
• XLogP: 3.77
• TPSA: 147.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.53
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	4
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 [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-(oxolan-3-ylamino)-5-(trifluoromethyl)pyridine-2-carboximidate?

The IUPAC name of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-(oxolan-3-ylamino)-5-(trifluoromethyl)pyridine-2-carboximidate (CID 145236565) is [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-(oxolan-3-ylamino)-5-(trifluoromethyl)pyridine-2-carboximidate.

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

The canonical SMILES for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-(oxolan-3-ylamino)-5-(trifluoromethyl)pyridine-2-carboximidate is [H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1ncc(C(F)(F)F)cc1NC1CCOC1.

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

The InChIKey is VLMMQRILEVNISZ-UQRQXUALSA-N. The full InChI is InChI=1S/C27H24F3N7O3/c28-27(29,30)16-12-20(34-17-10-11-39-14-17)22(33-13-16)23(31)40-26(32)37-24-25(38)35-19-9-5-4-8-18(19)21(36-24)15-6-2-1-3-7-15/h1-9,12-13,17,24,31,34H,10-11,14H2,(H2,32,37)(H,35,38)/b31-23+.

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

[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 3-(oxolan-3-ylamino)-5-(trifluoromethyl)pyridine-2-carboximidate has a molecular weight of 551.53 g/mol, XLogP of 3.77, 5 rotatable bonds, 4 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] 3-(oxolan-3-ylamino)-5-(trifluoromethyl)pyridine-2-carboximidate is sourced from PubChem (CID 145236565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).