[(1S,4R,6R,7Z,14R,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-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,3,6-trifluorophenyl)methyl]phosphinic acid

C48H55ClF3N4O8PS — CID 58212587

About [(1S,4R,6R,7Z,14R,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-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,3,6-trifluorophenyl)methyl]phosphinic acid

[(1S,4R,6R,7Z,14R,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-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,3,6-trifluorophenyl)methyl]phosphinic acid (PubChem CID 58212587) has the molecular formula C48H55ClF3N4O8PS and a molecular weight of 971.48 g/mol. Its IUPAC name is [(1S,4R,6R,7Z,14R,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-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,3,6-trifluorophenyl)methyl]phosphinic acid.

Molecular Properties

• Compound Name: [(1S,4R,6R,7Z,14R,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-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,3,6-trifluorophenyl)methyl]phosphinic acid
• PubChem CID: 58212587
• Molecular Formula: C48H55ClF3N4O8PS
• Molecular Weight: 971.48 g/mol
• Exact Mass: 970.31
• IUPAC Name: [(1S,4R,6R,7Z,14R,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-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,3,6-trifluorophenyl)methyl]phosphinic acid
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(P(=O)(O)Cc6c(F)ccc(F)c6F)C[C@@H]5/C=C\CCCCC[C@H](CC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1Cl
• InChI: InChI=1S/C48H55ClF3N4O8PS/c1-27(2)53-47-55-37(26-66-47)36-21-41(32-15-18-40(62-3)43(49)45(32)54-36)63-31-20-38-39(57)23-48(65(60,61)25-33-34(50)16-17-35(51)44(33)52)22-29(48)12-8-6-4-5-7-11-28(46(59)56(38)24-31)19-42(58)64-30-13-9-10-14-30/h8,12,15-18,21,26-31,38H,4-7,9-11,13-14,19-20,22-25H2,1-3H3,(H,53,55)(H,60,61)/b12-8-/t28-,29+,31-,38+,48-/m1/s1
• InChIKey: HUTRNSUHTVZCNE-XSFJIWAPSA-N
• XLogP: 10.81
• TPSA: 157.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.48
LogP ≤ 5	10.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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)-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-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,3,6-trifluorophenyl)methyl]phosphinic acid?

The IUPAC name of [(1S,4R,6R,7Z,14R,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-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,3,6-trifluorophenyl)methyl]phosphinic acid (CID 58212587) is [(1S,4R,6R,7Z,14R,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-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,3,6-trifluorophenyl)methyl]phosphinic acid.

What is the SMILES notation for [(1S,4R,6R,7Z,14R,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-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,3,6-trifluorophenyl)methyl]phosphinic acid?

The canonical SMILES for [(1S,4R,6R,7Z,14R,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-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,3,6-trifluorophenyl)methyl]phosphinic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(P(=O)(O)Cc6c(F)ccc(F)c6F)C[C@@H]5/C=C\CCCCC[C@H](CC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1Cl.

What is the InChIKey of [(1S,4R,6R,7Z,14R,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-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,3,6-trifluorophenyl)methyl]phosphinic acid?

The InChIKey is HUTRNSUHTVZCNE-XSFJIWAPSA-N. The full InChI is InChI=1S/C48H55ClF3N4O8PS/c1-27(2)53-47-55-37(26-66-47)36-21-41(32-15-18-40(62-3)43(49)45(32)54-36)63-31-20-38-39(57)23-48(65(60,61)25-33-34(50)16-17-35(51)44(33)52)22-29(48)12-8-6-4-5-7-11-28(46(59)56(38)24-31)19-42(58)64-30-13-9-10-14-30/h8,12,15-18,21,26-31,38H,4-7,9-11,13-14,19-20,22-25H2,1-3H3,(H,53,55)(H,60,61)/b12-8-/t28-,29+,31-,38+,48-/m1/s1.

What are the key properties of [(1S,4R,6R,7Z,14R,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-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,3,6-trifluorophenyl)methyl]phosphinic acid?

[(1S,4R,6R,7Z,14R,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-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,3,6-trifluorophenyl)methyl]phosphinic acid has a molecular weight of 971.48 g/mol, XLogP of 10.81, 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)-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-16-azatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,3,6-trifluorophenyl)methyl]phosphinic acid is sourced from PubChem (CID 58212587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).