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

C27H25FN6O3 — CID 145236326

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

[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-fluoro-2-morpholin-4-ylbenzenecarboximidate (PubChem CID 145236326) has the molecular formula C27H25FN6O3 and a molecular weight of 500.53 g/mol. Its IUPAC name is [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-fluoro-2-morpholin-4-ylbenzenecarboximidate.

Molecular Properties

• Compound Name: [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-fluoro-2-morpholin-4-ylbenzenecarboximidate
• PubChem CID: 145236326
• Molecular Formula: C27H25FN6O3
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.20
• IUPAC Name: [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-fluoro-2-morpholin-4-ylbenzenecarboximidate
• SMILES: [H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(F)cc1N1CCOCC1
• InChI: InChI=1S/C27H25FN6O3/c28-18-10-11-20(22(16-18)34-12-14-36-15-13-34)24(29)37-27(30)33-25-26(35)31-21-9-5-4-8-19(21)23(32-25)17-6-2-1-3-7-17/h1-11,16,25,29H,12-15H2,(H2,30,33)(H,31,35)/b29-24+
• InChIKey: FGVZBGIPYZBGTB-RMLRFSFXSA-N
• XLogP: 3.13
• TPSA: 125.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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] 4-fluoro-2-morpholin-4-ylbenzenecarboximidate?

The IUPAC name of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-fluoro-2-morpholin-4-ylbenzenecarboximidate (CID 145236326) is [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-fluoro-2-morpholin-4-ylbenzenecarboximidate.

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

The canonical SMILES for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-fluoro-2-morpholin-4-ylbenzenecarboximidate is [H]/N=C(/O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(F)cc1N1CCOCC1.

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

The InChIKey is FGVZBGIPYZBGTB-RMLRFSFXSA-N. The full InChI is InChI=1S/C27H25FN6O3/c28-18-10-11-20(22(16-18)34-12-14-36-15-13-34)24(29)37-27(30)33-25-26(35)31-21-9-5-4-8-19(21)23(32-25)17-6-2-1-3-7-17/h1-11,16,25,29H,12-15H2,(H2,30,33)(H,31,35)/b29-24+.

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

[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 4-fluoro-2-morpholin-4-ylbenzenecarboximidate has a molecular weight of 500.53 g/mol, XLogP of 3.13, 4 rotatable bonds, 3 hydrogen bond donors, and 7 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] 4-fluoro-2-morpholin-4-ylbenzenecarboximidate is sourced from PubChem (CID 145236326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).