[(1S,4R,6S,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-12-oxa-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2-fluoro-6-methylphenyl)methyl]phosphinic acid

C48H59ClFN4O9PS — CID 58214967

About [(1S,4R,6S,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-12-oxa-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2-fluoro-6-methylphenyl)methyl]phosphinic acid

[(1S,4R,6S,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-12-oxa-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2-fluoro-6-methylphenyl)methyl]phosphinic acid (PubChem CID 58214967) has the molecular formula C48H59ClFN4O9PS and a molecular weight of 953.51 g/mol. Its IUPAC name is [(1S,4R,6S,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-12-oxa-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2-fluoro-6-methylphenyl)methyl]phosphinic acid.

Molecular Properties

• Compound Name: [(1S,4R,6S,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-12-oxa-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2-fluoro-6-methylphenyl)methyl]phosphinic acid
• PubChem CID: 58214967
• Molecular Formula: C48H59ClFN4O9PS
• Molecular Weight: 953.51 g/mol
• Exact Mass: 952.34
• IUPAC Name: [(1S,4R,6S,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-12-oxa-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2-fluoro-6-methylphenyl)methyl]phosphinic acid
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(P(=O)(O)Cc6c(C)cccc6F)C[C@@H]5CCCCCOC[C@H](CC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1Cl
• InChI: InChI=1S/C48H59ClFN4O9PS/c1-28(2)51-47-53-38(27-65-47)37-21-42(34-16-17-41(60-4)44(49)45(34)52-37)62-33-20-39-40(55)23-48(64(58,59)26-35-29(3)11-10-15-36(35)50)22-31(48)12-6-5-9-18-61-25-30(46(57)54(39)24-33)19-43(56)63-32-13-7-8-14-32/h10-11,15-17,21,27-28,30-33,39H,5-9,12-14,18-20,22-26H2,1-4H3,(H,51,53)(H,58,59)/t30-,31-,33+,39-,48+/m0/s1
• InChIKey: IVZLGEFWJNKISE-SZDCBZLHSA-N
• XLogP: 9.91
• TPSA: 166.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.51
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-12-oxa-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2-fluoro-6-methylphenyl)methyl]phosphinic acid?

The IUPAC name of [(1S,4R,6S,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-12-oxa-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2-fluoro-6-methylphenyl)methyl]phosphinic acid (CID 58214967) is [(1S,4R,6S,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-12-oxa-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2-fluoro-6-methylphenyl)methyl]phosphinic acid.

What is the SMILES notation for [(1S,4R,6S,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-12-oxa-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2-fluoro-6-methylphenyl)methyl]phosphinic acid?

The canonical SMILES for [(1S,4R,6S,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-12-oxa-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2-fluoro-6-methylphenyl)methyl]phosphinic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(P(=O)(O)Cc6c(C)cccc6F)C[C@@H]5CCCCCOC[C@H](CC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1Cl.

What is the InChIKey of [(1S,4R,6S,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-12-oxa-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2-fluoro-6-methylphenyl)methyl]phosphinic acid?

The InChIKey is IVZLGEFWJNKISE-SZDCBZLHSA-N. The full InChI is InChI=1S/C48H59ClFN4O9PS/c1-28(2)51-47-53-38(27-65-47)37-21-42(34-16-17-41(60-4)44(49)45(34)52-37)62-33-20-39-40(55)23-48(64(58,59)26-35-29(3)11-10-15-36(35)50)22-31(48)12-6-5-9-18-61-25-30(46(57)54(39)24-33)19-43(56)63-32-13-7-8-14-32/h10-11,15-17,21,27-28,30-33,39H,5-9,12-14,18-20,22-26H2,1-4H3,(H,51,53)(H,58,59)/t30-,31-,33+,39-,48+/m0/s1.

What are the key properties of [(1S,4R,6S,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-12-oxa-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2-fluoro-6-methylphenyl)methyl]phosphinic acid?

[(1S,4R,6S,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-12-oxa-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2-fluoro-6-methylphenyl)methyl]phosphinic acid has a molecular weight of 953.51 g/mol, XLogP of 9.91, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-12-oxa-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2-fluoro-6-methylphenyl)methyl]phosphinic acid is sourced from PubChem (CID 58214967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).