tert-butyl N-[4-butoxy-2-(2,2-dimethylpropyl)-6-fluoro-1-oxoisoquinolin-3-yl]-N-methylcarbamate

C24H35FN2O4 — CID 90776712

About tert-butyl N-[4-butoxy-2-(2,2-dimethylpropyl)-6-fluoro-1-oxoisoquinolin-3-yl]-N-methylcarbamate

tert-butyl N-[4-butoxy-2-(2,2-dimethylpropyl)-6-fluoro-1-oxoisoquinolin-3-yl]-N-methylcarbamate (PubChem CID 90776712) has the molecular formula C24H35FN2O4 and a molecular weight of 434.55 g/mol. Its IUPAC name is tert-butyl N-[4-butoxy-2-(2,2-dimethylpropyl)-6-fluoro-1-oxoisoquinolin-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-butoxy-2-(2,2-dimethylpropyl)-6-fluoro-1-oxoisoquinolin-3-yl]-N-methylcarbamate
• PubChem CID: 90776712
• Molecular Formula: C24H35FN2O4
• Molecular Weight: 434.55 g/mol
• Exact Mass: 434.26
• IUPAC Name: tert-butyl N-[4-butoxy-2-(2,2-dimethylpropyl)-6-fluoro-1-oxoisoquinolin-3-yl]-N-methylcarbamate
• SMILES: CCCCOc1c(N(C)C(=O)OC(C)(C)C)n(CC(C)(C)C)c(=O)c2ccc(F)cc12
• InChI: InChI=1S/C24H35FN2O4/c1-9-10-13-30-19-18-14-16(25)11-12-17(18)21(28)27(15-23(2,3)4)20(19)26(8)22(29)31-24(5,6)7/h11-12,14H,9-10,13,15H2,1-8H3
• InChIKey: RZDWAZAVKXPQRV-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 60.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.55
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-butoxy-2-(2,2-dimethylpropyl)-6-fluoro-1-oxoisoquinolin-3-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[4-butoxy-2-(2,2-dimethylpropyl)-6-fluoro-1-oxoisoquinolin-3-yl]-N-methylcarbamate (CID 90776712) is tert-butyl N-[4-butoxy-2-(2,2-dimethylpropyl)-6-fluoro-1-oxoisoquinolin-3-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[4-butoxy-2-(2,2-dimethylpropyl)-6-fluoro-1-oxoisoquinolin-3-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[4-butoxy-2-(2,2-dimethylpropyl)-6-fluoro-1-oxoisoquinolin-3-yl]-N-methylcarbamate is CCCCOc1c(N(C)C(=O)OC(C)(C)C)n(CC(C)(C)C)c(=O)c2ccc(F)cc12.

What is the InChIKey of tert-butyl N-[4-butoxy-2-(2,2-dimethylpropyl)-6-fluoro-1-oxoisoquinolin-3-yl]-N-methylcarbamate?

The InChIKey is RZDWAZAVKXPQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FN2O4/c1-9-10-13-30-19-18-14-16(25)11-12-17(18)21(28)27(15-23(2,3)4)20(19)26(8)22(29)31-24(5,6)7/h11-12,14H,9-10,13,15H2,1-8H3.

What are the key properties of tert-butyl N-[4-butoxy-2-(2,2-dimethylpropyl)-6-fluoro-1-oxoisoquinolin-3-yl]-N-methylcarbamate?

tert-butyl N-[4-butoxy-2-(2,2-dimethylpropyl)-6-fluoro-1-oxoisoquinolin-3-yl]-N-methylcarbamate has a molecular weight of 434.55 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-butoxy-2-(2,2-dimethylpropyl)-6-fluoro-1-oxoisoquinolin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 90776712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).