1-[4-[[5-[3-(4-acetylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea

C35H38FN5O6 — CID 146438967

About 1-[4-[[5-[3-(4-acetylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea

1-[4-[[5-[3-(4-acetylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea (PubChem CID 146438967) has the molecular formula C35H38FN5O6 and a molecular weight of 643.72 g/mol. Its IUPAC name is 1-[4-[[5-[3-(4-acetylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[4-[[5-[3-(4-acetylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea
• PubChem CID: 146438967
• Molecular Formula: C35H38FN5O6
• Molecular Weight: 643.72 g/mol
• Exact Mass: 643.28
• IUPAC Name: 1-[4-[[5-[3-(4-acetylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea
• SMILES: CC(=O)N1CCN(CCCOc2cc3nccc(Oc4ccc(NC(=O)N[C@H](C)c5ccc(F)cc5)cc4)c3c3c2OCCO3)CC1
• InChI: InChI=1S/C35H38FN5O6/c1-23(25-4-6-26(36)7-5-25)38-35(43)39-27-8-10-28(11-9-27)47-30-12-13-37-29-22-31(33-34(32(29)30)46-21-20-45-33)44-19-3-14-40-15-17-41(18-16-40)24(2)42/h4-13,22-23H,3,14-21H2,1-2H3,(H2,38,39,43)/t23-/m1/s1
• InChIKey: SZAQPQXXSYOVCT-HSZRJFAPSA-N
• XLogP: 5.75
• TPSA: 114.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.72
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[3-(4-acetylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea?

The IUPAC name of 1-[4-[[5-[3-(4-acetylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea (CID 146438967) is 1-[4-[[5-[3-(4-acetylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea.

What is the SMILES notation for 1-[4-[[5-[3-(4-acetylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea?

The canonical SMILES for 1-[4-[[5-[3-(4-acetylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea is CC(=O)N1CCN(CCCOc2cc3nccc(Oc4ccc(NC(=O)N[C@H](C)c5ccc(F)cc5)cc4)c3c3c2OCCO3)CC1.

What is the InChIKey of 1-[4-[[5-[3-(4-acetylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea?

The InChIKey is SZAQPQXXSYOVCT-HSZRJFAPSA-N. The full InChI is InChI=1S/C35H38FN5O6/c1-23(25-4-6-26(36)7-5-25)38-35(43)39-27-8-10-28(11-9-27)47-30-12-13-37-29-22-31(33-34(32(29)30)46-21-20-45-33)44-19-3-14-40-15-17-41(18-16-40)24(2)42/h4-13,22-23H,3,14-21H2,1-2H3,(H2,38,39,43)/t23-/m1/s1.

What are the key properties of 1-[4-[[5-[3-(4-acetylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea?

1-[4-[[5-[3-(4-acetylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea has a molecular weight of 643.72 g/mol, XLogP of 5.75, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-[3-(4-acetylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea is sourced from PubChem (CID 146438967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).