5-[[1-[4-(2,4-dichlorophenyl)-2,5-difluorophenyl]-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one

C36H30Cl2F3N3O4 — CID 118903849

About 5-[[1-[4-(2,4-dichlorophenyl)-2,5-difluorophenyl]-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one

5-[[1-[4-(2,4-dichlorophenyl)-2,5-difluorophenyl]-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one (PubChem CID 118903849) has the molecular formula C36H30Cl2F3N3O4 and a molecular weight of 696.55 g/mol. Its IUPAC name is 5-[[1-[4-(2,4-dichlorophenyl)-2,5-difluorophenyl]-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one.

Molecular Properties

• Compound Name: 5-[[1-[4-(2,4-dichlorophenyl)-2,5-difluorophenyl]-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one
• PubChem CID: 118903849
• Molecular Formula: C36H30Cl2F3N3O4
• Molecular Weight: 696.55 g/mol
• Exact Mass: 695.16
• IUPAC Name: 5-[[1-[4-(2,4-dichlorophenyl)-2,5-difluorophenyl]-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one
• SMILES: COc1ccc(CN2C(=O)CCc3c(OCC4(N=C=O)CCN(c5cc(F)c(-c6ccc(Cl)cc6Cl)cc5F)CC4)ccc(F)c32)cc1
• InChI: InChI=1S/C36H30Cl2F3N3O4/c1-47-24-5-2-22(3-6-24)19-44-34(46)11-8-26-33(10-9-29(39)35(26)44)48-20-36(42-21-45)12-14-43(15-13-36)32-18-30(40)27(17-31(32)41)25-7-4-23(37)16-28(25)38/h2-7,9-10,16-18H,8,11-15,19-20H2,1H3
• InChIKey: MPZYRSLTUMYIGE-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 71.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.55
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[4-(2,4-dichlorophenyl)-2,5-difluorophenyl]-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one?

The IUPAC name of 5-[[1-[4-(2,4-dichlorophenyl)-2,5-difluorophenyl]-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one (CID 118903849) is 5-[[1-[4-(2,4-dichlorophenyl)-2,5-difluorophenyl]-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one.

What is the SMILES notation for 5-[[1-[4-(2,4-dichlorophenyl)-2,5-difluorophenyl]-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one?

The canonical SMILES for 5-[[1-[4-(2,4-dichlorophenyl)-2,5-difluorophenyl]-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one is COc1ccc(CN2C(=O)CCc3c(OCC4(N=C=O)CCN(c5cc(F)c(-c6ccc(Cl)cc6Cl)cc5F)CC4)ccc(F)c32)cc1.

What is the InChIKey of 5-[[1-[4-(2,4-dichlorophenyl)-2,5-difluorophenyl]-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one?

The InChIKey is MPZYRSLTUMYIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30Cl2F3N3O4/c1-47-24-5-2-22(3-6-24)19-44-34(46)11-8-26-33(10-9-29(39)35(26)44)48-20-36(42-21-45)12-14-43(15-13-36)32-18-30(40)27(17-31(32)41)25-7-4-23(37)16-28(25)38/h2-7,9-10,16-18H,8,11-15,19-20H2,1H3.

What are the key properties of 5-[[1-[4-(2,4-dichlorophenyl)-2,5-difluorophenyl]-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one?

5-[[1-[4-(2,4-dichlorophenyl)-2,5-difluorophenyl]-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one has a molecular weight of 696.55 g/mol, XLogP of 8.32, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[4-(2,4-dichlorophenyl)-2,5-difluorophenyl]-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 118903849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).