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

C49H58F3N4O8PS — CID 123980534

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

[(1S,4R,6S,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[[2-(trifluoromethyl)phenyl]methyl]phosphinic acid (PubChem CID 123980534) has the molecular formula C49H58F3N4O8PS and a molecular weight of 951.06 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[[2-(trifluoromethyl)phenyl]methyl]phosphinic acid.

Molecular Properties

• Compound Name: [(1S,4R,6S,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[[2-(trifluoromethyl)phenyl]methyl]phosphinic acid
• PubChem CID: 123980534
• Molecular Formula: C49H58F3N4O8PS
• Molecular Weight: 951.06 g/mol
• Exact Mass: 950.37
• IUPAC Name: [(1S,4R,6S,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[[2-(trifluoromethyl)phenyl]methyl]phosphinic acid
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(P(=O)(O)Cc6ccccc6C(F)(F)F)C[C@H]5/C=C\CCCCC[C@H](CC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C49H58F3N4O8PS/c1-30(2)53-47-55-41(29-66-47)40-24-44(37-20-19-35(62-3)22-39(37)54-40)63-36-23-42-43(57)26-48(65(60,61)28-32-14-9-12-18-38(32)49(50,51)52)25-33(48)15-8-6-4-5-7-13-31(46(59)56(42)27-36)21-45(58)64-34-16-10-11-17-34/h8-9,12,14-15,18-20,22,24,29-31,33-34,36,42H,4-7,10-11,13,16-17,21,23,25-28H2,1-3H3,(H,53,55)(H,60,61)/b15-8-/t31-,33-,36-,42+,48-/m1/s1
• InChIKey: XCCSQOMJHCGJHU-KHBTUYIRSA-N
• XLogP: 10.76
• TPSA: 157.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.06
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of [(1S,4R,6S,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[[2-(trifluoromethyl)phenyl]methyl]phosphinic acid (CID 123980534) is [(1S,4R,6S,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[[2-(trifluoromethyl)phenyl]methyl]phosphinic acid.

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

The canonical SMILES for [(1S,4R,6S,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[[2-(trifluoromethyl)phenyl]methyl]phosphinic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(P(=O)(O)Cc6ccccc6C(F)(F)F)C[C@H]5/C=C\CCCCC[C@H](CC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1.

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

The InChIKey is XCCSQOMJHCGJHU-KHBTUYIRSA-N. The full InChI is InChI=1S/C49H58F3N4O8PS/c1-30(2)53-47-55-41(29-66-47)40-24-44(37-20-19-35(62-3)22-39(37)54-40)63-36-23-42-43(57)26-48(65(60,61)28-32-14-9-12-18-38(32)49(50,51)52)25-33(48)15-8-6-4-5-7-13-31(46(59)56(42)27-36)21-45(58)64-34-16-10-11-17-34/h8-9,12,14-15,18-20,22,24,29-31,33-34,36,42H,4-7,10-11,13,16-17,21,23,25-28H2,1-3H3,(H,53,55)(H,60,61)/b15-8-/t31-,33-,36-,42+,48-/m1/s1.

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

[(1S,4R,6S,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[[2-(trifluoromethyl)phenyl]methyl]phosphinic acid has a molecular weight of 951.06 g/mol, XLogP of 10.76, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[[2-(trifluoromethyl)phenyl]methyl]phosphinic acid is sourced from PubChem (CID 123980534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).