[(E)-N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carboximidate

C27H23F4N7O3 — CID 138515017

About [(E)-N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carboximidate

[(E)-N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carboximidate (PubChem CID 138515017) has the molecular formula C27H23F4N7O3 and a molecular weight of 569.52 g/mol. Its IUPAC name is [(E)-N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carboximidate.

Molecular Properties

• Compound Name: [(E)-N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carboximidate
• PubChem CID: 138515017
• Molecular Formula: C27H23F4N7O3
• Molecular Weight: 569.52 g/mol
• Exact Mass: 569.18
• IUPAC Name: [(E)-N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carboximidate
• SMILES: [H]/N=C(\O/C(N)=N/[C@@H]1N=C(c2ccccc2)c2cccc(F)c2NC1=O)c1ncc(C(F)(F)F)cc1N1CCOCC1
• InChI: InChI=1S/C27H23F4N7O3/c28-18-8-4-7-17-20(15-5-2-1-3-6-15)35-24(25(39)36-21(17)18)37-26(33)41-23(32)22-19(38-9-11-40-12-10-38)13-16(14-34-22)27(29,30)31/h1-8,13-14,24,32H,9-12H2,(H2,33,37)(H,36,39)/b32-23-/t24-/m0/s1
• InChIKey: RMCNRUOUPFUKPP-ZNYIPEOISA-N
• XLogP: 3.55
• TPSA: 138.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.52
LogP ≤ 5	3.55
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 [(E)-N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carboximidate?

The IUPAC name of [(E)-N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carboximidate (CID 138515017) is [(E)-N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carboximidate.

What is the SMILES notation for [(E)-N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carboximidate?

The canonical SMILES for [(E)-N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carboximidate is [H]/N=C(\O/C(N)=N/[C@@H]1N=C(c2ccccc2)c2cccc(F)c2NC1=O)c1ncc(C(F)(F)F)cc1N1CCOCC1.

What is the InChIKey of [(E)-N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carboximidate?

The InChIKey is RMCNRUOUPFUKPP-ZNYIPEOISA-N. The full InChI is InChI=1S/C27H23F4N7O3/c28-18-8-4-7-17-20(15-5-2-1-3-6-15)35-24(25(39)36-21(17)18)37-26(33)41-23(32)22-19(38-9-11-40-12-10-38)13-16(14-34-22)27(29,30)31/h1-8,13-14,24,32H,9-12H2,(H2,33,37)(H,36,39)/b32-23-/t24-/m0/s1.

What are the key properties of [(E)-N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carboximidate?

[(E)-N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carboximidate has a molecular weight of 569.52 g/mol, XLogP of 3.55, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-morpholin-4-yl-5-(trifluoromethyl)pyridine-2-carboximidate is sourced from PubChem (CID 138515017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).