benzyl-[(1S,4R,6S,7Z,14R,18R)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-14-[[2-(trifluoromethyl)phenyl]methyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid

C49H54F3N4O6PS — CID 123516692

About benzyl-[(1S,4R,6S,7Z,14R,18R)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-14-[[2-(trifluoromethyl)phenyl]methyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid

benzyl-[(1S,4R,6S,7Z,14R,18R)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-14-[[2-(trifluoromethyl)phenyl]methyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid (PubChem CID 123516692) has the molecular formula C49H54F3N4O6PS and a molecular weight of 915.03 g/mol. Its IUPAC name is benzyl-[(1S,4R,6S,7Z,14R,18R)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-14-[[2-(trifluoromethyl)phenyl]methyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid.

Molecular Properties

• Compound Name: benzyl-[(1S,4R,6S,7Z,14R,18R)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-14-[[2-(trifluoromethyl)phenyl]methyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid
• PubChem CID: 123516692
• Molecular Formula: C49H54F3N4O6PS
• Molecular Weight: 915.03 g/mol
• Exact Mass: 914.35
• IUPAC Name: benzyl-[(1S,4R,6S,7Z,14R,18R)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-14-[[2-(trifluoromethyl)phenyl]methyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(P(=O)(O)Cc6ccccc6)C[C@H]5/C=C\CCCCC[C@H](Cc5ccccc5C(F)(F)F)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C49H54F3N4O6PS/c1-31(2)53-47-55-42(30-64-47)41-25-45(38-21-20-36(61-3)23-40(38)54-41)62-37-24-43-44(57)27-48(63(59,60)29-32-14-8-7-9-15-32)26-35(48)18-11-6-4-5-10-17-34(46(58)56(43)28-37)22-33-16-12-13-19-39(33)49(50,51)52/h7-9,11-16,18-21,23,25,30-31,34-35,37,43H,4-6,10,17,22,24,26-29H2,1-3H3,(H,53,55)(H,59,60)/b18-11-/t34-,35-,37-,43+,48-/m1/s1
• InChIKey: NVMRTWXYQHNQCS-ZNWFGUDCSA-N
• XLogP: 11.12
• TPSA: 130.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.03
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl-[(1S,4R,6S,7Z,14R,18R)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-14-[[2-(trifluoromethyl)phenyl]methyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid?

The IUPAC name of benzyl-[(1S,4R,6S,7Z,14R,18R)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-14-[[2-(trifluoromethyl)phenyl]methyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid (CID 123516692) is benzyl-[(1S,4R,6S,7Z,14R,18R)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-14-[[2-(trifluoromethyl)phenyl]methyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid.

What is the SMILES notation for benzyl-[(1S,4R,6S,7Z,14R,18R)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-14-[[2-(trifluoromethyl)phenyl]methyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid?

The canonical SMILES for benzyl-[(1S,4R,6S,7Z,14R,18R)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-14-[[2-(trifluoromethyl)phenyl]methyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(P(=O)(O)Cc6ccccc6)C[C@H]5/C=C\CCCCC[C@H](Cc5ccccc5C(F)(F)F)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1.

What is the InChIKey of benzyl-[(1S,4R,6S,7Z,14R,18R)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-14-[[2-(trifluoromethyl)phenyl]methyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid?

The InChIKey is NVMRTWXYQHNQCS-ZNWFGUDCSA-N. The full InChI is InChI=1S/C49H54F3N4O6PS/c1-31(2)53-47-55-42(30-64-47)41-25-45(38-21-20-36(61-3)23-40(38)54-41)62-37-24-43-44(57)27-48(63(59,60)29-32-14-8-7-9-15-32)26-35(48)18-11-6-4-5-10-17-34(46(58)56(43)28-37)22-33-16-12-13-19-39(33)49(50,51)52/h7-9,11-16,18-21,23,25,30-31,34-35,37,43H,4-6,10,17,22,24,26-29H2,1-3H3,(H,53,55)(H,59,60)/b18-11-/t34-,35-,37-,43+,48-/m1/s1.

What are the key properties of benzyl-[(1S,4R,6S,7Z,14R,18R)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-14-[[2-(trifluoromethyl)phenyl]methyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid?

benzyl-[(1S,4R,6S,7Z,14R,18R)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-14-[[2-(trifluoromethyl)phenyl]methyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid has a molecular weight of 915.03 g/mol, XLogP of 11.12, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[(1S,4R,6S,7Z,14R,18R)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-14-[[2-(trifluoromethyl)phenyl]methyl]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]phosphinic acid is sourced from PubChem (CID 123516692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).