(1S,4R,6R,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-(7-methyl-2-phenylquinolin-4-yl)oxy-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C48H48FN3O5 — CID 58176502

About (1S,4R,6R,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-(7-methyl-2-phenylquinolin-4-yl)oxy-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6R,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-(7-methyl-2-phenylquinolin-4-yl)oxy-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 58176502) has the molecular formula C48H48FN3O5 and a molecular weight of 765.93 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-(7-methyl-2-phenylquinolin-4-yl)oxy-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6R,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-(7-methyl-2-phenylquinolin-4-yl)oxy-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 58176502
• Molecular Formula: C48H48FN3O5
• Molecular Weight: 765.93 g/mol
• Exact Mass: 765.36
• IUPAC Name: (1S,4R,6R,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-(7-methyl-2-phenylquinolin-4-yl)oxy-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: Cc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NOc6ccccc6)C[C@@H]5/C=C\CCCCC[C@H](Cc5cccc(F)c5)C(=O)N4C3)cc(-c3ccccc3)nc2c1
• InChI: InChI=1S/C48H48FN3O5/c1-32-22-23-40-42(24-32)50-41(34-15-8-5-9-16-34)28-45(40)56-39-27-43-44(53)30-48(47(55)51-57-38-20-11-6-12-21-38)29-36(48)18-10-4-2-3-7-17-35(46(54)52(43)31-39)25-33-14-13-19-37(49)26-33/h5-6,8-16,18-24,26,28,35-36,39,43H,2-4,7,17,25,27,29-31H2,1H3,(H,51,55)/b18-10-/t35-,36+,39-,43+,48-/m1/s1
• InChIKey: ROMIMNNDGARNAQ-KXEQRTPWSA-N
• XLogP: 9.15
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.93
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-(7-methyl-2-phenylquinolin-4-yl)oxy-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6R,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-(7-methyl-2-phenylquinolin-4-yl)oxy-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 58176502) is (1S,4R,6R,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-(7-methyl-2-phenylquinolin-4-yl)oxy-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6R,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-(7-methyl-2-phenylquinolin-4-yl)oxy-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6R,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-(7-methyl-2-phenylquinolin-4-yl)oxy-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is Cc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NOc6ccccc6)C[C@@H]5/C=C\CCCCC[C@H](Cc5cccc(F)c5)C(=O)N4C3)cc(-c3ccccc3)nc2c1.

What is the InChIKey of (1S,4R,6R,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-(7-methyl-2-phenylquinolin-4-yl)oxy-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is ROMIMNNDGARNAQ-KXEQRTPWSA-N. The full InChI is InChI=1S/C48H48FN3O5/c1-32-22-23-40-42(24-32)50-41(34-15-8-5-9-16-34)28-45(40)56-39-27-43-44(53)30-48(47(55)51-57-38-20-11-6-12-21-38)29-36(48)18-10-4-2-3-7-17-35(46(54)52(43)31-39)25-33-14-13-19-37(49)26-33/h5-6,8-16,18-24,26,28,35-36,39,43H,2-4,7,17,25,27,29-31H2,1H3,(H,51,55)/b18-10-/t35-,36+,39-,43+,48-/m1/s1.

What are the key properties of (1S,4R,6R,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-(7-methyl-2-phenylquinolin-4-yl)oxy-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6R,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-(7-methyl-2-phenylquinolin-4-yl)oxy-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 765.93 g/mol, XLogP of 9.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,7Z,14R,18R)-14-[(3-fluorophenyl)methyl]-18-(7-methyl-2-phenylquinolin-4-yl)oxy-2,15-dioxo-N-phenoxy-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 58176502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).