[[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]methylideneamino]urea

C27H32FN5O4 — CID 154290494

About [[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]methylideneamino]urea

[[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]methylideneamino]urea (PubChem CID 154290494) has the molecular formula C27H32FN5O4 and a molecular weight of 509.58 g/mol. Its IUPAC name is [[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]methylideneamino]urea.

Molecular Properties

• Compound Name: [[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]methylideneamino]urea
• PubChem CID: 154290494
• Molecular Formula: C27H32FN5O4
• Molecular Weight: 509.58 g/mol
• Exact Mass: 509.24
• IUPAC Name: [[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]methylideneamino]urea
• SMILES: COc1cc2c(Oc3ccc(C=NNC(N)=O)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
• InChI: InChI=1S/C27H32FN5O4/c1-18-7-11-33(12-8-18)10-3-13-36-26-16-22-20(15-25(26)35-2)23(6-9-30-22)37-24-5-4-19(14-21(24)28)17-31-32-27(29)34/h4-6,9,14-18H,3,7-8,10-13H2,1-2H3,(H3,29,32,34)
• InChIKey: PQVWYVHZMATKNU-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 111.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.58
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]methylideneamino]urea?

The IUPAC name of [[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]methylideneamino]urea (CID 154290494) is [[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]methylideneamino]urea.

What is the SMILES notation for [[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]methylideneamino]urea?

The canonical SMILES for [[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]methylideneamino]urea is COc1cc2c(Oc3ccc(C=NNC(N)=O)cc3F)ccnc2cc1OCCCN1CCC(C)CC1.

What is the InChIKey of [[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]methylideneamino]urea?

The InChIKey is PQVWYVHZMATKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O4/c1-18-7-11-33(12-8-18)10-3-13-36-26-16-22-20(15-25(26)35-2)23(6-9-30-22)37-24-5-4-19(14-21(24)28)17-31-32-27(29)34/h4-6,9,14-18H,3,7-8,10-13H2,1-2H3,(H3,29,32,34).

What are the key properties of [[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]methylideneamino]urea?

[[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]methylideneamino]urea has a molecular weight of 509.58 g/mol, XLogP of 4.68, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]methylideneamino]urea is sourced from PubChem (CID 154290494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).