6-bromo-4-(3-bromo-4-fluoroanilino)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]quinoline-3-carboxamide

C33H22Br2F2N4O4 — CID 155554064

About 6-bromo-4-(3-bromo-4-fluoroanilino)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]quinoline-3-carboxamide

6-bromo-4-(3-bromo-4-fluoroanilino)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]quinoline-3-carboxamide (PubChem CID 155554064) has the molecular formula C33H22Br2F2N4O4 and a molecular weight of 736.37 g/mol. Its IUPAC name is 6-bromo-4-(3-bromo-4-fluoroanilino)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]quinoline-3-carboxamide.

Molecular Properties

• Compound Name: 6-bromo-4-(3-bromo-4-fluoroanilino)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]quinoline-3-carboxamide
• PubChem CID: 155554064
• Molecular Formula: C33H22Br2F2N4O4
• Molecular Weight: 736.37 g/mol
• Exact Mass: 734.00
• IUPAC Name: 6-bromo-4-(3-bromo-4-fluoroanilino)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]quinoline-3-carboxamide
• SMILES: COc1cc2nccc(Oc3ccc(NC(=O)c4cnc5ccc(Br)cc5c4Nc4ccc(F)c(Br)c4)cc3F)c2cc1OC
• InChI: InChI=1S/C33H22Br2F2N4O4/c1-43-30-14-20-27(15-31(30)44-2)38-10-9-28(20)45-29-8-5-19(13-25(29)37)41-33(42)22-16-39-26-7-3-17(34)11-21(26)32(22)40-18-4-6-24(36)23(35)12-18/h3-16H,1-2H3,(H,39,40)(H,41,42)
• InChIKey: OKGDSNFGLXDTLC-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 94.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.37
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(3-bromo-4-fluoroanilino)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]quinoline-3-carboxamide?

The IUPAC name of 6-bromo-4-(3-bromo-4-fluoroanilino)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]quinoline-3-carboxamide (CID 155554064) is 6-bromo-4-(3-bromo-4-fluoroanilino)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]quinoline-3-carboxamide.

What is the SMILES notation for 6-bromo-4-(3-bromo-4-fluoroanilino)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]quinoline-3-carboxamide?

The canonical SMILES for 6-bromo-4-(3-bromo-4-fluoroanilino)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]quinoline-3-carboxamide is COc1cc2nccc(Oc3ccc(NC(=O)c4cnc5ccc(Br)cc5c4Nc4ccc(F)c(Br)c4)cc3F)c2cc1OC.

What is the InChIKey of 6-bromo-4-(3-bromo-4-fluoroanilino)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]quinoline-3-carboxamide?

The InChIKey is OKGDSNFGLXDTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22Br2F2N4O4/c1-43-30-14-20-27(15-31(30)44-2)38-10-9-28(20)45-29-8-5-19(13-25(29)37)41-33(42)22-16-39-26-7-3-17(34)11-21(26)32(22)40-18-4-6-24(36)23(35)12-18/h3-16H,1-2H3,(H,39,40)(H,41,42).

What are the key properties of 6-bromo-4-(3-bromo-4-fluoroanilino)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]quinoline-3-carboxamide?

6-bromo-4-(3-bromo-4-fluoroanilino)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]quinoline-3-carboxamide has a molecular weight of 736.37 g/mol, XLogP of 9.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-4-(3-bromo-4-fluoroanilino)-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]quinoline-3-carboxamide is sourced from PubChem (CID 155554064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).