1-[(4-fluorophenyl)methyl]-3-[3-fluoro-4-[[5-(3-piperidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea

C33H34F2N4O5 — CID 146438609

About 1-[(4-fluorophenyl)methyl]-3-[3-fluoro-4-[[5-(3-piperidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea

1-[(4-fluorophenyl)methyl]-3-[3-fluoro-4-[[5-(3-piperidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea (PubChem CID 146438609) has the molecular formula C33H34F2N4O5 and a molecular weight of 604.65 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[3-fluoro-4-[[5-(3-piperidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[(4-fluorophenyl)methyl]-3-[3-fluoro-4-[[5-(3-piperidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea
• PubChem CID: 146438609
• Molecular Formula: C33H34F2N4O5
• Molecular Weight: 604.65 g/mol
• Exact Mass: 604.25
• IUPAC Name: 1-[(4-fluorophenyl)methyl]-3-[3-fluoro-4-[[5-(3-piperidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea
• SMILES: O=C(NCc1ccc(F)cc1)Nc1ccc(Oc2ccnc3cc(OCCCN4CCCCC4)c4c(c23)OCCO4)c(F)c1
• InChI: InChI=1S/C33H34F2N4O5/c34-23-7-5-22(6-8-23)21-37-33(40)38-24-9-10-27(25(35)19-24)44-28-11-12-36-26-20-29(31-32(30(26)28)43-18-17-42-31)41-16-4-15-39-13-2-1-3-14-39/h5-12,19-20H,1-4,13-18,21H2,(H2,37,38,40)
• InChIKey: YFNPXVJHISFCOT-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 94.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.65
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[3-fluoro-4-[[5-(3-piperidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea?

The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[3-fluoro-4-[[5-(3-piperidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea (CID 146438609) is 1-[(4-fluorophenyl)methyl]-3-[3-fluoro-4-[[5-(3-piperidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea.

What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[3-fluoro-4-[[5-(3-piperidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea?

The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[3-fluoro-4-[[5-(3-piperidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea is O=C(NCc1ccc(F)cc1)Nc1ccc(Oc2ccnc3cc(OCCCN4CCCCC4)c4c(c23)OCCO4)c(F)c1.

What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[3-fluoro-4-[[5-(3-piperidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea?

The InChIKey is YFNPXVJHISFCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N4O5/c34-23-7-5-22(6-8-23)21-37-33(40)38-24-9-10-27(25(35)19-24)44-28-11-12-36-26-20-29(31-32(30(26)28)43-18-17-42-31)41-16-4-15-39-13-2-1-3-14-39/h5-12,19-20H,1-4,13-18,21H2,(H2,37,38,40).

What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[3-fluoro-4-[[5-(3-piperidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea?

1-[(4-fluorophenyl)methyl]-3-[3-fluoro-4-[[5-(3-piperidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea has a molecular weight of 604.65 g/mol, XLogP of 6.65, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-fluorophenyl)methyl]-3-[3-fluoro-4-[[5-(3-piperidin-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea is sourced from PubChem (CID 146438609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).