tris[[8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl] phosphate

C63H57F3N3O13P — CID 140570251

About tris[[8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl] phosphate

tris[[8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl] phosphate (PubChem CID 140570251) has the molecular formula C63H57F3N3O13P and a molecular weight of 1152.12 g/mol. Its IUPAC name is tris[[8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl] phosphate.

Molecular Properties

• Compound Name: tris[[8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl] phosphate
• PubChem CID: 140570251
• Molecular Formula: C63H57F3N3O13P
• Molecular Weight: 1152.12 g/mol
• Exact Mass: 1151.36
• IUPAC Name: tris[[8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl] phosphate
• SMILES: COc1ccc(-c2cn(COP(=O)(OCn3cc(-c4ccc(OC)cc4)c(=O)c4c(F)ccc(OCC5CC5)c43)OCn3cc(-c4ccc(OC)cc4)c(=O)c4c(F)ccc(OCC5CC5)c43)c3c(OCC4CC4)ccc(F)c3c2=O)cc1
• InChI: InChI=1S/C63H57F3N3O13P/c1-74-43-16-10-40(11-17-43)46-28-67(58-52(77-31-37-4-5-37)25-22-49(64)55(58)61(46)70)34-80-83(73,81-35-68-29-47(41-12-18-44(75-2)19-13-41)62(71)56-50(65)23-26-53(59(56)68)78-32-38-6-7-38)82-36-69-30-48(42-14-20-45(76-3)21-15-42)63(72)57-51(66)24-27-54(60(57)69)79-33-39-8-9-39/h10-30,37-39H,4-9,31-36H2,1-3H3
• InChIKey: HMCORSQDZDETLA-UHFFFAOYSA-N
• XLogP: 12.87
• TPSA: 166.14 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1152.12
LogP ≤ 5	12.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris[[8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl] phosphate?

The IUPAC name of tris[[8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl] phosphate (CID 140570251) is tris[[8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl] phosphate.

What is the SMILES notation for tris[[8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl] phosphate?

The canonical SMILES for tris[[8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl] phosphate is COc1ccc(-c2cn(COP(=O)(OCn3cc(-c4ccc(OC)cc4)c(=O)c4c(F)ccc(OCC5CC5)c43)OCn3cc(-c4ccc(OC)cc4)c(=O)c4c(F)ccc(OCC5CC5)c43)c3c(OCC4CC4)ccc(F)c3c2=O)cc1.

What is the InChIKey of tris[[8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl] phosphate?

The InChIKey is HMCORSQDZDETLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H57F3N3O13P/c1-74-43-16-10-40(11-17-43)46-28-67(58-52(77-31-37-4-5-37)25-22-49(64)55(58)61(46)70)34-80-83(73,81-35-68-29-47(41-12-18-44(75-2)19-13-41)62(71)56-50(65)23-26-53(59(56)68)78-32-38-6-7-38)82-36-69-30-48(42-14-20-45(76-3)21-15-42)63(72)57-51(66)24-27-54(60(57)69)79-33-39-8-9-39/h10-30,37-39H,4-9,31-36H2,1-3H3.

What are the key properties of tris[[8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl] phosphate?

tris[[8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl] phosphate has a molecular weight of 1152.12 g/mol, XLogP of 12.87, 24 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tris[[8-(cyclopropylmethoxy)-5-fluoro-3-(4-methoxyphenyl)-4-oxoquinolin-1-yl]methyl] phosphate is sourced from PubChem (CID 140570251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).