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

C29H26N6O4 — CID 138515028

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

[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-morpholin-4-yl-1-benzofuran-2-carboximidate (PubChem CID 138515028) has the molecular formula C29H26N6O4 and a molecular weight of 522.57 g/mol. Its IUPAC name is [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-morpholin-4-yl-1-benzofuran-2-carboximidate.

Molecular Properties

• Compound Name: [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-morpholin-4-yl-1-benzofuran-2-carboximidate
• PubChem CID: 138515028
• Molecular Formula: C29H26N6O4
• Molecular Weight: 522.57 g/mol
• Exact Mass: 522.20
• IUPAC Name: [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-morpholin-4-yl-1-benzofuran-2-carboximidate
• SMILES: [H]/N=C(\O/C(N)=N/[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1oc2ccccc2c1N1CCOCC1
• InChI: InChI=1S/C29H26N6O4/c30-26(25-24(35-14-16-37-17-15-35)20-11-5-7-13-22(20)38-25)39-29(31)34-27-28(36)32-21-12-6-4-10-19(21)23(33-27)18-8-2-1-3-9-18/h1-13,27,30H,14-17H2,(H2,31,34)(H,32,36)/b30-26-/t27-/m1/s1
• InChIKey: XTJXRLJESSARIY-VOEFLUBFSA-N
• XLogP: 3.74
• TPSA: 138.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.57
LogP ≤ 5	3.74
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'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-morpholin-4-yl-1-benzofuran-2-carboximidate?

The IUPAC name of [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-morpholin-4-yl-1-benzofuran-2-carboximidate (CID 138515028) is [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-morpholin-4-yl-1-benzofuran-2-carboximidate.

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

The canonical SMILES for [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-morpholin-4-yl-1-benzofuran-2-carboximidate is [H]/N=C(\O/C(N)=N/[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1oc2ccccc2c1N1CCOCC1.

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

The InChIKey is XTJXRLJESSARIY-VOEFLUBFSA-N. The full InChI is InChI=1S/C29H26N6O4/c30-26(25-24(35-14-16-37-17-15-35)20-11-5-7-13-22(20)38-25)39-29(31)34-27-28(36)32-21-12-6-4-10-19(21)23(33-27)18-8-2-1-3-9-18/h1-13,27,30H,14-17H2,(H2,31,34)(H,32,36)/b30-26-/t27-/m1/s1.

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

[(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-morpholin-4-yl-1-benzofuran-2-carboximidate has a molecular weight of 522.57 g/mol, XLogP of 3.74, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-N'-[(3R)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamimidoyl] 3-morpholin-4-yl-1-benzofuran-2-carboximidate is sourced from PubChem (CID 138515028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).