N-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide

C26H25N3O4 — CID 11911710

About N-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide

N-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide (PubChem CID 11911710) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is N-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide.

Molecular Properties

• Compound Name: N-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide
• PubChem CID: 11911710
• Molecular Formula: C26H25N3O4
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.18
• IUPAC Name: N-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide
• SMILES: O=C(Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)COc2ccccc2)C1)c1ccccc1
• InChI: InChI=1S/C26H25N3O4/c30-24(17-33-21-9-5-2-6-10-21)28-14-18-13-20(16-28)23-12-11-22(26(32)29(23)15-18)27-25(31)19-7-3-1-4-8-19/h1-12,18,20H,13-17H2,(H,27,31)/t18-,20+/m0/s1
• InChIKey: DPGGUKYITXXBFQ-AZUAARDMSA-N
• XLogP: 3.13
• TPSA: 80.64 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	443.50
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide (CID 11911710) is N-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide.

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

The canonical SMILES for N-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide is O=C(Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)COc2ccccc2)C1)c1ccccc1.

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

The InChIKey is DPGGUKYITXXBFQ-AZUAARDMSA-N. The full InChI is InChI=1S/C26H25N3O4/c30-24(17-33-21-9-5-2-6-10-21)28-14-18-13-20(16-28)23-12-11-22(26(32)29(23)15-18)27-25(31)19-7-3-1-4-8-19/h1-12,18,20H,13-17H2,(H,27,31)/t18-,20+/m0/s1.

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

N-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide has a molecular weight of 443.50 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide is sourced from PubChem (CID 11911710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).