[(1S,4R,6R,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[8-fluoro-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-fluoro-6-methylphenyl)methyl]phosphinic acid

C49H59F2N4O8PS — CID 58214971

About [(1S,4R,6R,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[8-fluoro-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-fluoro-6-methylphenyl)methyl]phosphinic acid

[(1S,4R,6R,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[8-fluoro-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-fluoro-6-methylphenyl)methyl]phosphinic acid (PubChem CID 58214971) has the molecular formula C49H59F2N4O8PS and a molecular weight of 933.07 g/mol. Its IUPAC name is [(1S,4R,6R,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[8-fluoro-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-fluoro-6-methylphenyl)methyl]phosphinic acid.

Molecular Properties

• Compound Name: [(1S,4R,6R,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[8-fluoro-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-fluoro-6-methylphenyl)methyl]phosphinic acid
• PubChem CID: 58214971
• Molecular Formula: C49H59F2N4O8PS
• Molecular Weight: 933.07 g/mol
• Exact Mass: 932.38
• IUPAC Name: [(1S,4R,6R,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[8-fluoro-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-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]5/C=C\CCCCC[C@H](CC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1F
• InChI: InChI=1S/C49H59F2N4O8PS/c1-29(2)52-48-54-39(28-65-48)38-23-43(35-19-20-42(61-4)45(51)46(35)53-38)62-34-22-40-41(56)25-49(64(59,60)27-36-30(3)13-12-18-37(36)50)24-32(49)15-9-7-5-6-8-14-31(47(58)55(40)26-34)21-44(57)63-33-16-10-11-17-33/h9,12-13,15,18-20,23,28-29,31-34,40H,5-8,10-11,14,16-17,21-22,24-27H2,1-4H3,(H,52,54)(H,59,60)/b15-9-/t31-,32+,34-,40+,49-/m1/s1
• InChIKey: SFLZMNPFRHJWBO-OGTOEWJSSA-N
• XLogP: 10.32
• TPSA: 157.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.07
LogP ≤ 5	10.32
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,6R,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[8-fluoro-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-fluoro-6-methylphenyl)methyl]phosphinic acid?

The IUPAC name of [(1S,4R,6R,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[8-fluoro-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-fluoro-6-methylphenyl)methyl]phosphinic acid (CID 58214971) is [(1S,4R,6R,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[8-fluoro-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-fluoro-6-methylphenyl)methyl]phosphinic acid.

What is the SMILES notation for [(1S,4R,6R,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[8-fluoro-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-fluoro-6-methylphenyl)methyl]phosphinic acid?

The canonical SMILES for [(1S,4R,6R,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[8-fluoro-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-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]5/C=C\CCCCC[C@H](CC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1F.

What is the InChIKey of [(1S,4R,6R,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[8-fluoro-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-fluoro-6-methylphenyl)methyl]phosphinic acid?

The InChIKey is SFLZMNPFRHJWBO-OGTOEWJSSA-N. The full InChI is InChI=1S/C49H59F2N4O8PS/c1-29(2)52-48-54-39(28-65-48)38-23-43(35-19-20-42(61-4)45(51)46(35)53-38)62-34-22-40-41(56)25-49(64(59,60)27-36-30(3)13-12-18-37(36)50)24-32(49)15-9-7-5-6-8-14-31(47(58)55(40)26-34)21-44(57)63-33-16-10-11-17-33/h9,12-13,15,18-20,23,28-29,31-34,40H,5-8,10-11,14,16-17,21-22,24-27H2,1-4H3,(H,52,54)(H,59,60)/b15-9-/t31-,32+,34-,40+,49-/m1/s1.

What are the key properties of [(1S,4R,6R,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[8-fluoro-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-fluoro-6-methylphenyl)methyl]phosphinic acid?

[(1S,4R,6R,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[8-fluoro-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-fluoro-6-methylphenyl)methyl]phosphinic acid has a molecular weight of 933.07 g/mol, XLogP of 10.32, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6R,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-18-[8-fluoro-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-fluoro-6-methylphenyl)methyl]phosphinic acid is sourced from PubChem (CID 58214971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).