[(E)-N'-[(3R)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-morpholin-4-ylbenzenecarboximidate

C27H25FN6O3 — CID 145236321

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

[(E)-N'-[(3R)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-morpholin-4-ylbenzenecarboximidate (PubChem CID 145236321) has the molecular formula C27H25FN6O3 and a molecular weight of 500.53 g/mol. Its IUPAC name is [(E)-N'-[(3R)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-morpholin-4-ylbenzenecarboximidate.

Molecular Properties

• Compound Name: [(E)-N'-[(3R)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-morpholin-4-ylbenzenecarboximidate
• PubChem CID: 145236321
• Molecular Formula: C27H25FN6O3
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.20
• IUPAC Name: [(E)-N'-[(3R)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-morpholin-4-ylbenzenecarboximidate
• SMILES: [H]/N=C(/O/C(N)=N/[C@H]1N=C(c2ccccc2)c2cccc(F)c2NC1=O)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C27H25FN6O3/c28-20-11-6-10-19-22(17-7-2-1-3-8-17)31-25(26(35)32-23(19)20)33-27(30)37-24(29)18-9-4-5-12-21(18)34-13-15-36-16-14-34/h1-12,25,29H,13-16H2,(H2,30,33)(H,32,35)/b29-24+/t25-/m1/s1
• InChIKey: SPPQLOPNLNQJTM-JJMKSGPCSA-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'-[(3R)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-morpholin-4-ylbenzenecarboximidate?

The IUPAC name of [(E)-N'-[(3R)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-morpholin-4-ylbenzenecarboximidate (CID 145236321) is [(E)-N'-[(3R)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-morpholin-4-ylbenzenecarboximidate.

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

The canonical SMILES for [(E)-N'-[(3R)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-morpholin-4-ylbenzenecarboximidate is [H]/N=C(/O/C(N)=N/[C@H]1N=C(c2ccccc2)c2cccc(F)c2NC1=O)c1ccccc1N1CCOCC1.

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

The InChIKey is SPPQLOPNLNQJTM-JJMKSGPCSA-N. The full InChI is InChI=1S/C27H25FN6O3/c28-20-11-6-10-19-22(17-7-2-1-3-8-17)31-25(26(35)32-23(19)20)33-27(30)37-24(29)18-9-4-5-12-21(18)34-13-15-36-16-14-34/h1-12,25,29H,13-16H2,(H2,30,33)(H,32,35)/b29-24+/t25-/m1/s1.

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

[(E)-N'-[(3R)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 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'-[(3R)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 2-morpholin-4-ylbenzenecarboximidate is sourced from PubChem (CID 145236321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).