N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-4-fluorobenzamide

C28H29FN4O3 — CID 46368784

About N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-4-fluorobenzamide

N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-4-fluorobenzamide (PubChem CID 46368784) has the molecular formula C28H29FN4O3 and a molecular weight of 488.56 g/mol. Its IUPAC name is N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-4-fluorobenzamide
• PubChem CID: 46368784
• Molecular Formula: C28H29FN4O3
• Molecular Weight: 488.56 g/mol
• Exact Mass: 488.22
• IUPAC Name: N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-4-fluorobenzamide
• SMILES: CCOc1ccc(/C=N/NC(=O)c2ccc(F)cc2)cc1CN1CC2CC(C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C28H29FN4O3/c1-2-36-26-11-6-19(14-30-31-28(35)21-7-9-24(29)10-8-21)12-23(26)18-32-15-20-13-22(17-32)25-4-3-5-27(34)33(25)16-20/h3-12,14,20,22H,2,13,15-18H2,1H3,(H,31,35)/b30-14+
• InChIKey: VPHJKTKQHZWNBZ-AMVVHIIESA-N
• XLogP: 3.77
• TPSA: 75.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.56
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-4-fluorobenzamide?

The IUPAC name of N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-4-fluorobenzamide (CID 46368784) is N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-4-fluorobenzamide.

What is the SMILES notation for N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-4-fluorobenzamide?

The canonical SMILES for N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-4-fluorobenzamide is CCOc1ccc(/C=N/NC(=O)c2ccc(F)cc2)cc1CN1CC2CC(C1)c1cccc(=O)n1C2.

What is the InChIKey of N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-4-fluorobenzamide?

The InChIKey is VPHJKTKQHZWNBZ-AMVVHIIESA-N. The full InChI is InChI=1S/C28H29FN4O3/c1-2-36-26-11-6-19(14-30-31-28(35)21-7-9-24(29)10-8-21)12-23(26)18-32-15-20-13-22(17-32)25-4-3-5-27(34)33(25)16-20/h3-12,14,20,22H,2,13,15-18H2,1H3,(H,31,35)/b30-14+.

What are the key properties of N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-4-fluorobenzamide?

N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-4-fluorobenzamide has a molecular weight of 488.56 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[4-ethoxy-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-4-fluorobenzamide is sourced from PubChem (CID 46368784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).