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

C50H63ClFN4O7PS — CID 58214944

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

[(1S,4R,6S,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(3-cyclopentyl-2-oxopropyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2-fluoro-6-methylphenyl)methyl]phosphinic acid (PubChem CID 58214944) has the molecular formula C50H63ClFN4O7PS and a molecular weight of 949.57 g/mol. Its IUPAC name is [(1S,4R,6S,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(3-cyclopentyl-2-oxopropyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2-fluoro-6-methylphenyl)methyl]phosphinic acid.

Molecular Properties

• Compound Name: [(1S,4R,6S,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(3-cyclopentyl-2-oxopropyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2-fluoro-6-methylphenyl)methyl]phosphinic acid
• PubChem CID: 58214944
• Molecular Formula: C50H63ClFN4O7PS
• Molecular Weight: 949.57 g/mol
• Exact Mass: 948.38
• IUPAC Name: [(1S,4R,6S,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(3-cyclopentyl-2-oxopropyl)-2,15-dioxo-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]5CCCCCCC[C@H](CC(=O)CC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1Cl
• InChI: InChI=1S/C50H63ClFN4O7PS/c1-30(2)53-49-55-41(29-65-49)40-24-45(37-19-20-44(62-4)46(51)47(37)54-40)63-36-23-42-43(58)26-50(64(60,61)28-38-31(3)13-12-18-39(38)52)25-34(50)17-9-7-5-6-8-16-33(48(59)56(42)27-36)22-35(57)21-32-14-10-11-15-32/h12-13,18-20,24,29-30,32-34,36,42H,5-11,14-17,21-23,25-28H2,1-4H3,(H,53,55)(H,60,61)/t33-,34+,36-,42+,50-/m1/s1
• InChIKey: OMMFPHKFIOHLPO-VAPCTTRWSA-N
• XLogP: 11.72
• TPSA: 148.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.57
LogP ≤ 5	11.72
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,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(3-cyclopentyl-2-oxopropyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2-fluoro-6-methylphenyl)methyl]phosphinic acid?

The IUPAC name of [(1S,4R,6S,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(3-cyclopentyl-2-oxopropyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2-fluoro-6-methylphenyl)methyl]phosphinic acid (CID 58214944) is [(1S,4R,6S,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(3-cyclopentyl-2-oxopropyl)-2,15-dioxo-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,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(3-cyclopentyl-2-oxopropyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2-fluoro-6-methylphenyl)methyl]phosphinic acid?

The canonical SMILES for [(1S,4R,6S,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(3-cyclopentyl-2-oxopropyl)-2,15-dioxo-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]5CCCCCCC[C@H](CC(=O)CC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1Cl.

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

The InChIKey is OMMFPHKFIOHLPO-VAPCTTRWSA-N. The full InChI is InChI=1S/C50H63ClFN4O7PS/c1-30(2)53-49-55-41(29-65-49)40-24-45(37-19-20-44(62-4)46(51)47(37)54-40)63-36-23-42-43(58)26-50(64(60,61)28-38-31(3)13-12-18-39(38)52)25-34(50)17-9-7-5-6-8-16-33(48(59)56(42)27-36)22-35(57)21-32-14-10-11-15-32/h12-13,18-20,24,29-30,32-34,36,42H,5-11,14-17,21-23,25-28H2,1-4H3,(H,53,55)(H,60,61)/t33-,34+,36-,42+,50-/m1/s1.

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

[(1S,4R,6S,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(3-cyclopentyl-2-oxopropyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2-fluoro-6-methylphenyl)methyl]phosphinic acid has a molecular weight of 949.57 g/mol, XLogP of 11.72, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,14R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(3-cyclopentyl-2-oxopropyl)-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2-fluoro-6-methylphenyl)methyl]phosphinic acid is sourced from PubChem (CID 58214944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).