N-[(1R,9S)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-(trifluoromethyl)benzamide

C23H24F3N3O4 — CID 7142740

About N-[(1R,9S)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-(trifluoromethyl)benzamide

N-[(1R,9S)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-(trifluoromethyl)benzamide (PubChem CID 7142740) has the molecular formula C23H24F3N3O4 and a molecular weight of 463.46 g/mol. Its IUPAC name is N-[(1R,9S)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(1R,9S)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-(trifluoromethyl)benzamide
• PubChem CID: 7142740
• Molecular Formula: C23H24F3N3O4
• Molecular Weight: 463.46 g/mol
• Exact Mass: 463.17
• IUPAC Name: N-[(1R,9S)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-(trifluoromethyl)benzamide
• SMILES: COCCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NC(=O)c3ccc(C(F)(F)F)cc3)c(=O)n1C2
• InChI: InChI=1S/C23H24F3N3O4/c1-33-9-8-20(30)28-11-14-10-16(13-28)19-7-6-18(22(32)29(19)12-14)27-21(31)15-2-4-17(5-3-15)23(24,25)26/h2-7,14,16H,8-13H2,1H3,(H,27,31)/t14-,16+/m0/s1
• InChIKey: JXQXLMHDHOUODP-GOEBONIOSA-N
• XLogP: 3.10
• 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	463.46
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R,9S)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[(1R,9S)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-(trifluoromethyl)benzamide (CID 7142740) is N-[(1R,9S)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(1R,9S)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(1R,9S)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-(trifluoromethyl)benzamide is COCCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NC(=O)c3ccc(C(F)(F)F)cc3)c(=O)n1C2.

What is the InChIKey of N-[(1R,9S)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-(trifluoromethyl)benzamide?

The InChIKey is JXQXLMHDHOUODP-GOEBONIOSA-N. The full InChI is InChI=1S/C23H24F3N3O4/c1-33-9-8-20(30)28-11-14-10-16(13-28)19-7-6-18(22(32)29(19)12-14)27-21(31)15-2-4-17(5-3-15)23(24,25)26/h2-7,14,16H,8-13H2,1H3,(H,27,31)/t14-,16+/m0/s1.

What are the key properties of N-[(1R,9S)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-(trifluoromethyl)benzamide?

N-[(1R,9S)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 463.46 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,9S)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 7142740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).