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

C46H56ClF2N4O7PS — CID 123813143

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

[(1S,4R,6R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-14-(2-oxopentyl)-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid (PubChem CID 123813143) has the molecular formula C46H56ClF2N4O7PS and a molecular weight of 913.46 g/mol. Its IUPAC name is [(1S,4R,6R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-14-(2-oxopentyl)-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid.

Molecular Properties

• Compound Name: [(1S,4R,6R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-14-(2-oxopentyl)-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid
• PubChem CID: 123813143
• Molecular Formula: C46H56ClF2N4O7PS
• Molecular Weight: 913.46 g/mol
• Exact Mass: 912.33
• IUPAC Name: [(1S,4R,6R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-14-(2-oxopentyl)-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid
• SMILES: CCCC(=O)CC1CCCCCCC[C@@H]2C[C@@]2(P(=O)(O)Cc2c(F)cccc2F)CC(=O)[C@@H]2C[C@@H](Oc3cc(-c4csc(NC(C)C)n4)nc4c(Cl)c(OC)ccc34)CN2C1=O
• InChI: InChI=1S/C46H56ClF2N4O7PS/c1-5-12-30(54)19-28-13-9-7-6-8-10-14-29-22-46(29,61(57,58)25-33-34(48)15-11-16-35(33)49)23-39(55)38-20-31(24-53(38)44(28)56)60-41-21-36(37-26-62-45(52-37)50-27(2)3)51-43-32(41)17-18-40(59-4)42(43)47/h11,15-18,21,26-29,31,38H,5-10,12-14,19-20,22-25H2,1-4H3,(H,50,52)(H,57,58)/t28?,29-,31-,38+,46-/m1/s1
• InChIKey: WSECIXSDVYXXCA-ANBUCHJISA-N
• XLogP: 10.78
• TPSA: 148.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.46
LogP ≤ 5	10.78
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,6R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-14-(2-oxopentyl)-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid?

The IUPAC name of [(1S,4R,6R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-14-(2-oxopentyl)-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid (CID 123813143) is [(1S,4R,6R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-14-(2-oxopentyl)-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid.

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

The canonical SMILES for [(1S,4R,6R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-14-(2-oxopentyl)-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid is CCCC(=O)CC1CCCCCCC[C@@H]2C[C@@]2(P(=O)(O)Cc2c(F)cccc2F)CC(=O)[C@@H]2C[C@@H](Oc3cc(-c4csc(NC(C)C)n4)nc4c(Cl)c(OC)ccc34)CN2C1=O.

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

The InChIKey is WSECIXSDVYXXCA-ANBUCHJISA-N. The full InChI is InChI=1S/C46H56ClF2N4O7PS/c1-5-12-30(54)19-28-13-9-7-6-8-10-14-29-22-46(29,61(57,58)25-33-34(48)15-11-16-35(33)49)23-39(55)38-20-31(24-53(38)44(28)56)60-41-21-36(37-26-62-45(52-37)50-27(2)3)51-43-32(41)17-18-40(59-4)42(43)47/h11,15-18,21,26-29,31,38H,5-10,12-14,19-20,22-25H2,1-4H3,(H,50,52)(H,57,58)/t28?,29-,31-,38+,46-/m1/s1.

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

[(1S,4R,6R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-14-(2-oxopentyl)-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid has a molecular weight of 913.46 g/mol, XLogP of 10.78, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6R,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-14-(2-oxopentyl)-16-azatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid is sourced from PubChem (CID 123813143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).