[(1S,4R,6R,7Z,14R,18R)-18-(8-chloro-7-methyl-2-phenylquinolin-4-yl)oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-9-oxa-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid

C47H50ClF2N2O8P — CID 58212722

About [(1S,4R,6R,7Z,14R,18R)-18-(8-chloro-7-methyl-2-phenylquinolin-4-yl)oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-9-oxa-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid

[(1S,4R,6R,7Z,14R,18R)-18-(8-chloro-7-methyl-2-phenylquinolin-4-yl)oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-9-oxa-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid (PubChem CID 58212722) has the molecular formula C47H50ClF2N2O8P and a molecular weight of 875.35 g/mol. Its IUPAC name is [(1S,4R,6R,7Z,14R,18R)-18-(8-chloro-7-methyl-2-phenylquinolin-4-yl)oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-9-oxa-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid.

Molecular Properties

• Compound Name: [(1S,4R,6R,7Z,14R,18R)-18-(8-chloro-7-methyl-2-phenylquinolin-4-yl)oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-9-oxa-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid
• PubChem CID: 58212722
• Molecular Formula: C47H50ClF2N2O8P
• Molecular Weight: 875.35 g/mol
• Exact Mass: 874.30
• IUPAC Name: [(1S,4R,6R,7Z,14R,18R)-18-(8-chloro-7-methyl-2-phenylquinolin-4-yl)oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-9-oxa-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid
• SMILES: Cc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(P(=O)(O)Cc6c(F)cccc6F)C[C@@H]5/C=C\OCCCC[C@H](CC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3ccccc3)nc2c1Cl
• InChI: InChI=1S/C47H50ClF2N2O8P/c1-29-17-18-35-42(24-39(51-45(35)44(29)48)30-10-3-2-4-11-30)59-34-23-40-41(53)26-47(61(56,57)28-36-37(49)15-9-16-38(36)50)25-32(47)19-21-58-20-8-7-12-31(46(55)52(40)27-34)22-43(54)60-33-13-5-6-14-33/h2-4,9-11,15-19,21,24,31-34,40H,5-8,12-14,20,22-23,25-28H2,1H3,(H,56,57)/b21-19-/t31-,32+,34-,40+,47-/m1/s1
• InChIKey: YXOIYXGHARKWAK-IPCWRKIOSA-N
• XLogP: 9.88
• TPSA: 132.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.35
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6R,7Z,14R,18R)-18-(8-chloro-7-methyl-2-phenylquinolin-4-yl)oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-9-oxa-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid?

The IUPAC name of [(1S,4R,6R,7Z,14R,18R)-18-(8-chloro-7-methyl-2-phenylquinolin-4-yl)oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-9-oxa-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid (CID 58212722) is [(1S,4R,6R,7Z,14R,18R)-18-(8-chloro-7-methyl-2-phenylquinolin-4-yl)oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-9-oxa-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid.

What is the SMILES notation for [(1S,4R,6R,7Z,14R,18R)-18-(8-chloro-7-methyl-2-phenylquinolin-4-yl)oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-9-oxa-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid?

The canonical SMILES for [(1S,4R,6R,7Z,14R,18R)-18-(8-chloro-7-methyl-2-phenylquinolin-4-yl)oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-9-oxa-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid is Cc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(P(=O)(O)Cc6c(F)cccc6F)C[C@@H]5/C=C\OCCCC[C@H](CC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3ccccc3)nc2c1Cl.

What is the InChIKey of [(1S,4R,6R,7Z,14R,18R)-18-(8-chloro-7-methyl-2-phenylquinolin-4-yl)oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-9-oxa-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid?

The InChIKey is YXOIYXGHARKWAK-IPCWRKIOSA-N. The full InChI is InChI=1S/C47H50ClF2N2O8P/c1-29-17-18-35-42(24-39(51-45(35)44(29)48)30-10-3-2-4-11-30)59-34-23-40-41(53)26-47(61(56,57)28-36-37(49)15-9-16-38(36)50)25-32(47)19-21-58-20-8-7-12-31(46(55)52(40)27-34)22-43(54)60-33-13-5-6-14-33/h2-4,9-11,15-19,21,24,31-34,40H,5-8,12-14,20,22-23,25-28H2,1H3,(H,56,57)/b21-19-/t31-,32+,34-,40+,47-/m1/s1.

What are the key properties of [(1S,4R,6R,7Z,14R,18R)-18-(8-chloro-7-methyl-2-phenylquinolin-4-yl)oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-9-oxa-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid?

[(1S,4R,6R,7Z,14R,18R)-18-(8-chloro-7-methyl-2-phenylquinolin-4-yl)oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-9-oxa-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid has a molecular weight of 875.35 g/mol, XLogP of 9.88, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6R,7Z,14R,18R)-18-(8-chloro-7-methyl-2-phenylquinolin-4-yl)oxy-14-(2-cyclopentyloxy-2-oxoethyl)-2,15-dioxo-9-oxa-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid is sourced from PubChem (CID 58212722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).