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

C29H30FN7O3 — CID 145236597

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

[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-fluoro-3-(2-propylmorpholin-4-yl)pyridine-2-carboximidate (PubChem CID 145236597) has the molecular formula C29H30FN7O3 and a molecular weight of 543.60 g/mol. Its IUPAC name is [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-fluoro-3-(2-propylmorpholin-4-yl)pyridine-2-carboximidate.

Molecular Properties

• Compound Name: [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-fluoro-3-(2-propylmorpholin-4-yl)pyridine-2-carboximidate
• PubChem CID: 145236597
• Molecular Formula: C29H30FN7O3
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.24
• IUPAC Name: [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-fluoro-3-(2-propylmorpholin-4-yl)pyridine-2-carboximidate
• SMILES: [H]/N=C(\O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1ncc(F)cc1N1CCOC(CCC)C1
• InChI: InChI=1S/C29H30FN7O3/c1-2-8-20-17-37(13-14-39-20)23-15-19(30)16-33-25(23)26(31)40-29(32)36-27-28(38)34-22-12-7-6-11-21(22)24(35-27)18-9-4-3-5-10-18/h3-7,9-12,15-16,20,27,31H,2,8,13-14,17H2,1H3,(H2,32,36)(H,34,38)/b31-26-
• InChIKey: ASRVDEKUCANIGI-ZXPTYKNPSA-N
• XLogP: 3.70
• TPSA: 138.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	3.70
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'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-fluoro-3-(2-propylmorpholin-4-yl)pyridine-2-carboximidate?

The IUPAC name of [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-fluoro-3-(2-propylmorpholin-4-yl)pyridine-2-carboximidate (CID 145236597) is [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-fluoro-3-(2-propylmorpholin-4-yl)pyridine-2-carboximidate.

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

The canonical SMILES for [(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-fluoro-3-(2-propylmorpholin-4-yl)pyridine-2-carboximidate is [H]/N=C(\O/C(N)=N/C1N=C(c2ccccc2)c2ccccc2NC1=O)c1ncc(F)cc1N1CCOC(CCC)C1.

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

The InChIKey is ASRVDEKUCANIGI-ZXPTYKNPSA-N. The full InChI is InChI=1S/C29H30FN7O3/c1-2-8-20-17-37(13-14-39-20)23-15-19(30)16-33-25(23)26(31)40-29(32)36-27-28(38)34-22-12-7-6-11-21(22)24(35-27)18-9-4-3-5-10-18/h3-7,9-12,15-16,20,27,31H,2,8,13-14,17H2,1H3,(H2,32,36)(H,34,38)/b31-26-.

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

[(E)-N'-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamimidoyl] 5-fluoro-3-(2-propylmorpholin-4-yl)pyridine-2-carboximidate has a molecular weight of 543.60 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 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] 5-fluoro-3-(2-propylmorpholin-4-yl)pyridine-2-carboximidate is sourced from PubChem (CID 145236597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).