1-[4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea

C30H28F3N5O3 — CID 58930816

About 1-[4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea

1-[4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea (PubChem CID 58930816) has the molecular formula C30H28F3N5O3 and a molecular weight of 563.58 g/mol. Its IUPAC name is 1-[4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea
• PubChem CID: 58930816
• Molecular Formula: C30H28F3N5O3
• Molecular Weight: 563.58 g/mol
• Exact Mass: 563.21
• IUPAC Name: 1-[4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea
• SMILES: [C-]#[N+]c1cc2c(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)ccnc2cc1OCCCN(CC)CC
• InChI: InChI=1S/C30H28F3N5O3/c1-4-38(5-2)13-6-14-40-29-18-26-21(17-27(29)34-3)28(11-12-35-26)41-20-8-10-25(23(33)16-20)37-30(39)36-24-9-7-19(31)15-22(24)32/h7-12,15-18H,4-6,13-14H2,1-2H3,(H2,36,37,39)
• InChIKey: BWQCQWSRGREWOQ-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 80.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.58
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea?

The IUPAC name of 1-[4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea (CID 58930816) is 1-[4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea.

What is the SMILES notation for 1-[4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea?

The canonical SMILES for 1-[4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea is [C-]#[N+]c1cc2c(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)ccnc2cc1OCCCN(CC)CC.

What is the InChIKey of 1-[4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea?

The InChIKey is BWQCQWSRGREWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5O3/c1-4-38(5-2)13-6-14-40-29-18-26-21(17-27(29)34-3)28(11-12-35-26)41-20-8-10-25(23(33)16-20)37-30(39)36-24-9-7-19(31)15-22(24)32/h7-12,15-18H,4-6,13-14H2,1-2H3,(H2,36,37,39).

What are the key properties of 1-[4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea?

1-[4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea has a molecular weight of 563.58 g/mol, XLogP of 7.75, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 58930816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).