[(1S,4R,6S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-14-(4,4,4-trifluoro-2-oxobutyl)-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid

C45H51ClF5N4O7PS — CID 58212598

About [(1S,4R,6S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-14-(4,4,4-trifluoro-2-oxobutyl)-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid

[(1S,4R,6S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-14-(4,4,4-trifluoro-2-oxobutyl)-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid (PubChem CID 58212598) has the molecular formula C45H51ClF5N4O7PS and a molecular weight of 953.41 g/mol. Its IUPAC name is [(1S,4R,6S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-14-(4,4,4-trifluoro-2-oxobutyl)-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid.

Molecular Properties

• Compound Name: [(1S,4R,6S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-14-(4,4,4-trifluoro-2-oxobutyl)-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid
• PubChem CID: 58212598
• Molecular Formula: C45H51ClF5N4O7PS
• Molecular Weight: 953.41 g/mol
• Exact Mass: 952.28
• IUPAC Name: [(1S,4R,6S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-14-(4,4,4-trifluoro-2-oxobutyl)-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(P(=O)(O)Cc6c(F)cccc6F)C[C@@H]5CCCCCCCC(CC(=O)CC(F)(F)F)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1Cl
• InChI: InChI=1S/C45H51ClF5N4O7PS/c1-25(2)52-43-54-35(24-64-43)34-18-39(30-14-15-38(61-3)40(46)41(30)53-34)62-29-17-36-37(57)21-44(63(59,60)23-31-32(47)12-9-13-33(31)48)19-27(44)11-8-6-4-5-7-10-26(42(58)55(36)22-29)16-28(56)20-45(49,50)51/h9,12-15,18,24-27,29,36H,4-8,10-11,16-17,19-23H2,1-3H3,(H,52,54)(H,59,60)/t26?,27-,29+,36-,44+/m0/s1
• InChIKey: RCUCYMWKTHZKIX-JJJOJMHISA-N
• XLogP: 10.93
• TPSA: 148.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.41
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-14-(4,4,4-trifluoro-2-oxobutyl)-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid?

The IUPAC name of [(1S,4R,6S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-14-(4,4,4-trifluoro-2-oxobutyl)-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid (CID 58212598) is [(1S,4R,6S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-14-(4,4,4-trifluoro-2-oxobutyl)-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid.

What is the SMILES notation for [(1S,4R,6S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-14-(4,4,4-trifluoro-2-oxobutyl)-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid?

The canonical SMILES for [(1S,4R,6S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-14-(4,4,4-trifluoro-2-oxobutyl)-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(P(=O)(O)Cc6c(F)cccc6F)C[C@@H]5CCCCCCCC(CC(=O)CC(F)(F)F)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1Cl.

What is the InChIKey of [(1S,4R,6S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-14-(4,4,4-trifluoro-2-oxobutyl)-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid?

The InChIKey is RCUCYMWKTHZKIX-JJJOJMHISA-N. The full InChI is InChI=1S/C45H51ClF5N4O7PS/c1-25(2)52-43-54-35(24-64-43)34-18-39(30-14-15-38(61-3)40(46)41(30)53-34)62-29-17-36-37(57)21-44(63(59,60)23-31-32(47)12-9-13-33(31)48)19-27(44)11-8-6-4-5-7-10-26(42(58)55(36)22-29)16-28(56)20-45(49,50)51/h9,12-15,18,24-27,29,36H,4-8,10-11,16-17,19-23H2,1-3H3,(H,52,54)(H,59,60)/t26?,27-,29+,36-,44+/m0/s1.

What are the key properties of [(1S,4R,6S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-14-(4,4,4-trifluoro-2-oxobutyl)-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid?

[(1S,4R,6S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-14-(4,4,4-trifluoro-2-oxobutyl)-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid has a molecular weight of 953.41 g/mol, XLogP of 10.93, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-14-(4,4,4-trifluoro-2-oxobutyl)-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid is sourced from PubChem (CID 58212598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).