(E)-N-[[3-[3-(diaminomethylideneamino)propyl]-2-oxo-1-[(3E)-2-phenyl-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide

C34H43FN6O2 — CID 143853229

About (E)-N-[[3-[3-(diaminomethylideneamino)propyl]-2-oxo-1-[(3E)-2-phenyl-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide

(E)-N-[[3-[3-(diaminomethylideneamino)propyl]-2-oxo-1-[(3E)-2-phenyl-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 143853229) has the molecular formula C34H43FN6O2 and a molecular weight of 586.76 g/mol. Its IUPAC name is (E)-N-[[3-[3-(diaminomethylideneamino)propyl]-2-oxo-1-[(3E)-2-phenyl-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[3-[3-(diaminomethylideneamino)propyl]-2-oxo-1-[(3E)-2-phenyl-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide
• PubChem CID: 143853229
• Molecular Formula: C34H43FN6O2
• Molecular Weight: 586.76 g/mol
• Exact Mass: 586.34
• IUPAC Name: (E)-N-[[3-[3-(diaminomethylideneamino)propyl]-2-oxo-1-[(3E)-2-phenyl-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide
• SMILES: C=C/C=C(\C=C/C)C(CN1CCC(CNC(=O)/C=C/c2ccc(F)cc2)NC(CCCN=C(N)N)C1=O)c1ccccc1
• InChI: InChI=1S/C34H43FN6O2/c1-3-9-26(10-4-2)30(27-11-6-5-7-12-27)24-41-22-20-29(40-31(33(41)43)13-8-21-38-34(36)37)23-39-32(42)19-16-25-14-17-28(35)18-15-25/h3-7,9-12,14-19,29-31,40H,1,8,13,20-24H2,2H3,(H,39,42)(H4,36,37,38)/b10-4-,19-16+,26-9+
• InChIKey: ASKQGBIMWHKEOW-CYNTUZEBSA-N
• XLogP: 4.04
• TPSA: 125.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.76
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[3-[3-(diaminomethylideneamino)propyl]-2-oxo-1-[(3E)-2-phenyl-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide?

The IUPAC name of (E)-N-[[3-[3-(diaminomethylideneamino)propyl]-2-oxo-1-[(3E)-2-phenyl-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide (CID 143853229) is (E)-N-[[3-[3-(diaminomethylideneamino)propyl]-2-oxo-1-[(3E)-2-phenyl-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[[3-[3-(diaminomethylideneamino)propyl]-2-oxo-1-[(3E)-2-phenyl-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[[3-[3-(diaminomethylideneamino)propyl]-2-oxo-1-[(3E)-2-phenyl-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide is C=C/C=C(\C=C/C)C(CN1CCC(CNC(=O)/C=C/c2ccc(F)cc2)NC(CCCN=C(N)N)C1=O)c1ccccc1.

What is the InChIKey of (E)-N-[[3-[3-(diaminomethylideneamino)propyl]-2-oxo-1-[(3E)-2-phenyl-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide?

The InChIKey is ASKQGBIMWHKEOW-CYNTUZEBSA-N. The full InChI is InChI=1S/C34H43FN6O2/c1-3-9-26(10-4-2)30(27-11-6-5-7-12-27)24-41-22-20-29(40-31(33(41)43)13-8-21-38-34(36)37)23-39-32(42)19-16-25-14-17-28(35)18-15-25/h3-7,9-12,14-19,29-31,40H,1,8,13,20-24H2,2H3,(H,39,42)(H4,36,37,38)/b10-4-,19-16+,26-9+.

What are the key properties of (E)-N-[[3-[3-(diaminomethylideneamino)propyl]-2-oxo-1-[(3E)-2-phenyl-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide?

(E)-N-[[3-[3-(diaminomethylideneamino)propyl]-2-oxo-1-[(3E)-2-phenyl-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 586.76 g/mol, XLogP of 4.04, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[3-[3-(diaminomethylideneamino)propyl]-2-oxo-1-[(3E)-2-phenyl-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]-1,4-diazepan-5-yl]methyl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 143853229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).