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

C24H23N3O5 — CID 7142728

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

N-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]furan-2-carboxamide (PubChem CID 7142728) has the molecular formula C24H23N3O5 and a molecular weight of 433.46 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]furan-2-carboxamide.

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]furan-2-carboxamide
• PubChem CID: 7142728
• Molecular Formula: C24H23N3O5
• Molecular Weight: 433.46 g/mol
• Exact Mass: 433.16
• IUPAC Name: N-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]furan-2-carboxamide
• SMILES: O=C(Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)COc2ccccc2)C1)c1ccco1
• InChI: InChI=1S/C24H23N3O5/c28-22(15-32-18-5-2-1-3-6-18)26-12-16-11-17(14-26)20-9-8-19(24(30)27(20)13-16)25-23(29)21-7-4-10-31-21/h1-10,16-17H,11-15H2,(H,25,29)/t16-,17+/m0/s1
• InChIKey: ZTVRAEHCKXWBDP-DLBZAZTESA-N
• XLogP: 2.72
• TPSA: 93.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.46
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]furan-2-carboxamide?

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]furan-2-carboxamide (CID 7142728) is N-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]furan-2-carboxamide.

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]furan-2-carboxamide?

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]furan-2-carboxamide is O=C(Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)COc2ccccc2)C1)c1ccco1.

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]furan-2-carboxamide?

The InChIKey is ZTVRAEHCKXWBDP-DLBZAZTESA-N. The full InChI is InChI=1S/C24H23N3O5/c28-22(15-32-18-5-2-1-3-6-18)26-12-16-11-17(14-26)20-9-8-19(24(30)27(20)13-16)25-23(29)21-7-4-10-31-21/h1-10,16-17H,11-15H2,(H,25,29)/t16-,17+/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]furan-2-carboxamide?

N-[(1R,9S)-6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]furan-2-carboxamide has a molecular weight of 433.46 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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]furan-2-carboxamide is sourced from PubChem (CID 7142728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).