N-[(1R,9R)-11-[(4-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzamide

C26H26FN3O3 — CID 162801488

About N-[(1R,9R)-11-[(4-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzamide

N-[(1R,9R)-11-[(4-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzamide (PubChem CID 162801488) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is N-[(1R,9R)-11-[(4-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(1R,9R)-11-[(4-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzamide
• PubChem CID: 162801488
• Molecular Formula: C26H26FN3O3
• Molecular Weight: 447.51 g/mol
• Exact Mass: 447.20
• IUPAC Name: N-[(1R,9R)-11-[(4-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)Nc2ccc3n(c2=O)C[C@@H]2C[C@@H]3CN(Cc3ccc(F)cc3)C2)cc1
• InChI: InChI=1S/C26H26FN3O3/c1-33-22-8-4-19(5-9-22)25(31)28-23-10-11-24-20-12-18(15-30(24)26(23)32)14-29(16-20)13-17-2-6-21(27)7-3-17/h2-11,18,20H,12-16H2,1H3,(H,28,31)/t18-,20-/m1/s1
• InChIKey: ZEDYVQQMDQWLGN-UYAOXDASSA-N
• XLogP: 3.87
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.51
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R,9R)-11-[(4-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzamide?

The IUPAC name of N-[(1R,9R)-11-[(4-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzamide (CID 162801488) is N-[(1R,9R)-11-[(4-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzamide.

What is the SMILES notation for N-[(1R,9R)-11-[(4-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzamide?

The canonical SMILES for N-[(1R,9R)-11-[(4-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc3n(c2=O)C[C@@H]2C[C@@H]3CN(Cc3ccc(F)cc3)C2)cc1.

What is the InChIKey of N-[(1R,9R)-11-[(4-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzamide?

The InChIKey is ZEDYVQQMDQWLGN-UYAOXDASSA-N. The full InChI is InChI=1S/C26H26FN3O3/c1-33-22-8-4-19(5-9-22)25(31)28-23-10-11-24-20-12-18(15-30(24)26(23)32)14-29(16-20)13-17-2-6-21(27)7-3-17/h2-11,18,20H,12-16H2,1H3,(H,28,31)/t18-,20-/m1/s1.

What are the key properties of N-[(1R,9R)-11-[(4-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzamide?

N-[(1R,9R)-11-[(4-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzamide has a molecular weight of 447.51 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,9R)-11-[(4-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzamide is sourced from PubChem (CID 162801488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).