tert-butyl 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-isocyanatopiperidine-1-carboxylate

C29H34FN3O6 — CID 118904817

About tert-butyl 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-isocyanatopiperidine-1-carboxylate

tert-butyl 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-isocyanatopiperidine-1-carboxylate (PubChem CID 118904817) has the molecular formula C29H34FN3O6 and a molecular weight of 539.60 g/mol. Its IUPAC name is tert-butyl 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-isocyanatopiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-isocyanatopiperidine-1-carboxylate
• PubChem CID: 118904817
• Molecular Formula: C29H34FN3O6
• Molecular Weight: 539.60 g/mol
• Exact Mass: 539.24
• IUPAC Name: tert-butyl 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-isocyanatopiperidine-1-carboxylate
• SMILES: COc1ccc(CN2C(=O)CCc3c(OCC4(N=C=O)CCN(C(=O)OC(C)(C)C)CC4)ccc(F)c32)cc1
• InChI: InChI=1S/C29H34FN3O6/c1-28(2,3)39-27(36)32-15-13-29(14-16-32,31-19-34)18-38-24-11-10-23(30)26-22(24)9-12-25(35)33(26)17-20-5-7-21(37-4)8-6-20/h5-8,10-11H,9,12-18H2,1-4H3
• InChIKey: QLUGXHPYXADKSI-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 97.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.60
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 tert-butyl 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-isocyanatopiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-isocyanatopiperidine-1-carboxylate (CID 118904817) is tert-butyl 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-isocyanatopiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-isocyanatopiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-isocyanatopiperidine-1-carboxylate is COc1ccc(CN2C(=O)CCc3c(OCC4(N=C=O)CCN(C(=O)OC(C)(C)C)CC4)ccc(F)c32)cc1.

What is the InChIKey of tert-butyl 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-isocyanatopiperidine-1-carboxylate?

The InChIKey is QLUGXHPYXADKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O6/c1-28(2,3)39-27(36)32-15-13-29(14-16-32,31-19-34)18-38-24-11-10-23(30)26-22(24)9-12-25(35)33(26)17-20-5-7-21(37-4)8-6-20/h5-8,10-11H,9,12-18H2,1-4H3.

What are the key properties of tert-butyl 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-isocyanatopiperidine-1-carboxylate?

tert-butyl 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-isocyanatopiperidine-1-carboxylate has a molecular weight of 539.60 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-isocyanatopiperidine-1-carboxylate is sourced from PubChem (CID 118904817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).