[2-[4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]butoxy]-5-fluorophenyl] N-tert-butyl-N-ethylcarbamate

C26H29BrF2N4O5 — CID 175336447

About [2-[4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]butoxy]-5-fluorophenyl] N-tert-butyl-N-ethylcarbamate

[2-[4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]butoxy]-5-fluorophenyl] N-tert-butyl-N-ethylcarbamate (PubChem CID 175336447) has the molecular formula C26H29BrF2N4O5 and a molecular weight of 595.44 g/mol. Its IUPAC name is [2-[4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]butoxy]-5-fluorophenyl] N-tert-butyl-N-ethylcarbamate.

Molecular Properties

• Compound Name: [2-[4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]butoxy]-5-fluorophenyl] N-tert-butyl-N-ethylcarbamate
• PubChem CID: 175336447
• Molecular Formula: C26H29BrF2N4O5
• Molecular Weight: 595.44 g/mol
• Exact Mass: 594.13
• IUPAC Name: [2-[4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]butoxy]-5-fluorophenyl] N-tert-butyl-N-ethylcarbamate
• SMILES: CCN(C(=O)Oc1cc(F)ccc1OCCCCNc1c([N+](=O)[O-])cnc2cc(F)c(Br)cc12)C(C)(C)C
• InChI: InChI=1S/C26H29BrF2N4O5/c1-5-32(26(2,3)4)25(34)38-23-12-16(28)8-9-22(23)37-11-7-6-10-30-24-17-13-18(27)19(29)14-20(17)31-15-21(24)33(35)36/h8-9,12-15H,5-7,10-11H2,1-4H3,(H,30,31)
• InChIKey: SJYULAJIQGZAAN-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 106.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.44
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]butoxy]-5-fluorophenyl] N-tert-butyl-N-ethylcarbamate?

The IUPAC name of [2-[4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]butoxy]-5-fluorophenyl] N-tert-butyl-N-ethylcarbamate (CID 175336447) is [2-[4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]butoxy]-5-fluorophenyl] N-tert-butyl-N-ethylcarbamate.

What is the SMILES notation for [2-[4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]butoxy]-5-fluorophenyl] N-tert-butyl-N-ethylcarbamate?

The canonical SMILES for [2-[4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]butoxy]-5-fluorophenyl] N-tert-butyl-N-ethylcarbamate is CCN(C(=O)Oc1cc(F)ccc1OCCCCNc1c([N+](=O)[O-])cnc2cc(F)c(Br)cc12)C(C)(C)C.

What is the InChIKey of [2-[4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]butoxy]-5-fluorophenyl] N-tert-butyl-N-ethylcarbamate?

The InChIKey is SJYULAJIQGZAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrF2N4O5/c1-5-32(26(2,3)4)25(34)38-23-12-16(28)8-9-22(23)37-11-7-6-10-30-24-17-13-18(27)19(29)14-20(17)31-15-21(24)33(35)36/h8-9,12-15H,5-7,10-11H2,1-4H3,(H,30,31).

What are the key properties of [2-[4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]butoxy]-5-fluorophenyl] N-tert-butyl-N-ethylcarbamate?

[2-[4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]butoxy]-5-fluorophenyl] N-tert-butyl-N-ethylcarbamate has a molecular weight of 595.44 g/mol, XLogP of 7.07, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[(6-bromo-7-fluoro-3-nitroquinolin-4-yl)amino]butoxy]-5-fluorophenyl] N-tert-butyl-N-ethylcarbamate is sourced from PubChem (CID 175336447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).