(1R,4R,6S,14R,18S)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-14-[2-oxo-2-[3-(trifluoromethyl)cyclohexyl]ethyl]-3-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C44H50F3N3O6 — CID 123670029

About (1R,4R,6S,14R,18S)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-14-[2-oxo-2-[3-(trifluoromethyl)cyclohexyl]ethyl]-3-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1R,4R,6S,14R,18S)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-14-[2-oxo-2-[3-(trifluoromethyl)cyclohexyl]ethyl]-3-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 123670029) has the molecular formula C44H50F3N3O6 and a molecular weight of 773.89 g/mol. Its IUPAC name is (1R,4R,6S,14R,18S)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-14-[2-oxo-2-[3-(trifluoromethyl)cyclohexyl]ethyl]-3-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1R,4R,6S,14R,18S)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-14-[2-oxo-2-[3-(trifluoromethyl)cyclohexyl]ethyl]-3-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 123670029
• Molecular Formula: C44H50F3N3O6
• Molecular Weight: 773.89 g/mol
• Exact Mass: 773.37
• IUPAC Name: (1R,4R,6S,14R,18S)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-14-[2-oxo-2-[3-(trifluoromethyl)cyclohexyl]ethyl]-3-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: COc1ccc2c(O[C@H]3CC4C(=O)[C@@H](CC(=O)C5CCCC(C(F)(F)F)C5)CCCCCC=C[C@@H]5C[C@@]5(C(N)=O)NC(=O)[C@@H]4C3)cc(-c3ccccc3)nc2c1
• InChI: InChI=1S/C44H50F3N3O6/c1-55-31-17-18-33-37(23-31)49-36(26-11-7-5-8-12-26)24-39(33)56-32-21-34-35(22-32)41(53)50-43(42(48)54)25-30(43)15-9-4-2-3-6-13-28(40(34)52)20-38(51)27-14-10-16-29(19-27)44(45,46)47/h5,7-9,11-12,15,17-18,23-24,27-30,32,34-35H,2-4,6,10,13-14,16,19-22,25H2,1H3,(H2,48,54)(H,50,53)/t27?,28-,29?,30-,32+,34?,35-,43-/m1/s1
• InChIKey: FEKOXQCTHIKYQW-NOGCQELVSA-N
• XLogP: 8.08
• TPSA: 137.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.89
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,4R,6S,14R,18S)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-14-[2-oxo-2-[3-(trifluoromethyl)cyclohexyl]ethyl]-3-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1R,4R,6S,14R,18S)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-14-[2-oxo-2-[3-(trifluoromethyl)cyclohexyl]ethyl]-3-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 123670029) is (1R,4R,6S,14R,18S)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-14-[2-oxo-2-[3-(trifluoromethyl)cyclohexyl]ethyl]-3-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1R,4R,6S,14R,18S)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-14-[2-oxo-2-[3-(trifluoromethyl)cyclohexyl]ethyl]-3-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1R,4R,6S,14R,18S)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-14-[2-oxo-2-[3-(trifluoromethyl)cyclohexyl]ethyl]-3-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COc1ccc2c(O[C@H]3CC4C(=O)[C@@H](CC(=O)C5CCCC(C(F)(F)F)C5)CCCCCC=C[C@@H]5C[C@@]5(C(N)=O)NC(=O)[C@@H]4C3)cc(-c3ccccc3)nc2c1.

What is the InChIKey of (1R,4R,6S,14R,18S)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-14-[2-oxo-2-[3-(trifluoromethyl)cyclohexyl]ethyl]-3-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is FEKOXQCTHIKYQW-NOGCQELVSA-N. The full InChI is InChI=1S/C44H50F3N3O6/c1-55-31-17-18-33-37(23-31)49-36(26-11-7-5-8-12-26)24-39(33)56-32-21-34-35(22-32)41(53)50-43(42(48)54)25-30(43)15-9-4-2-3-6-13-28(40(34)52)20-38(51)27-14-10-16-29(19-27)44(45,46)47/h5,7-9,11-12,15,17-18,23-24,27-30,32,34-35H,2-4,6,10,13-14,16,19-22,25H2,1H3,(H2,48,54)(H,50,53)/t27?,28-,29?,30-,32+,34?,35-,43-/m1/s1.

What are the key properties of (1R,4R,6S,14R,18S)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-14-[2-oxo-2-[3-(trifluoromethyl)cyclohexyl]ethyl]-3-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1R,4R,6S,14R,18S)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-14-[2-oxo-2-[3-(trifluoromethyl)cyclohexyl]ethyl]-3-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 773.89 g/mol, XLogP of 8.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,6S,14R,18S)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-14-[2-oxo-2-[3-(trifluoromethyl)cyclohexyl]ethyl]-3-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 123670029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).