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

C34H33ClF3N5O6 — CID 139405628

IUPAC1-[4-[[5-[3-(4-acetylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCC(=O)N1CCN(CCCOc2cc3nccc(Oc4ccc(NC(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)cc4)c3c3c2OCCO3)CC1
InChIInChI=1S/C34H33ClF3N5O6/c1-21(44)43-14-12-42(13-15-43)11-2-16-46-29-20-27-30(32-31(29)47-17-18-48-32)28(9-10-39-27)49-24-6-3-22(4-7-24)40-33(45)41-23-5-8-26(35)25(19-23)34(36,37)38/h3-10,19-20H,2,11-18H2,1H3,(H2,40,41,45)
InChIKeyQIYJXYQQUPVWBP-UHFFFAOYSA-N
MW700.11 g/mol
LogP7.05
Rot. Bonds9

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-[4-chloro-3-(trifluoromethyl)phenyl]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-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 139405628) has the molecular formula C34H33ClF3N5O6 and a molecular weight of 700.11 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-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[[5-[3-(4-acetylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID139405628
Molecular FormulaC34H33ClF3N5O6
Molecular Weight700.11 g/mol
Exact Mass699.21
IUPAC Name1-[4-[[5-[3-(4-acetylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCC(=O)N1CCN(CCCOc2cc3nccc(Oc4ccc(NC(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)cc4)c3c3c2OCCO3)CC1
InChIInChI=1S/C34H33ClF3N5O6/c1-21(44)43-14-12-42(13-15-43)11-2-16-46-29-20-27-30(32-31(29)47-17-18-48-32)28(9-10-39-27)49-24-6-3-22(4-7-24)40-33(45)41-23-5-8-26(35)25(19-23)34(36,37)38/h3-10,19-20H,2,11-18H2,1H3,(H2,40,41,45)
InChIKeyQIYJXYQQUPVWBP-UHFFFAOYSA-N
XLogP7.05
TPSA114.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.11
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-[[5-[3-(4-acetylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea with MolForge

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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-[4-chloro-3-(trifluoromethyl)phenyl]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-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 139405628) 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-[4-chloro-3-(trifluoromethyl)phenyl]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-[4-chloro-3-(trifluoromethyl)phenyl]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-[4-chloro-3-(trifluoromethyl)phenyl]urea is CC(=O)N1CCN(CCCOc2cc3nccc(Oc4ccc(NC(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)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-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is QIYJXYQQUPVWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClF3N5O6/c1-21(44)43-14-12-42(13-15-43)11-2-16-46-29-20-27-30(32-31(29)47-17-18-48-32)28(9-10-39-27)49-24-6-3-22(4-7-24)40-33(45)41-23-5-8-26(35)25(19-23)34(36,37)38/h3-10,19-20H,2,11-18H2,1H3,(H2,40,41,45).
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-[4-chloro-3-(trifluoromethyl)phenyl]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-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 700.11 g/mol, XLogP of 7.05, 9 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-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 139405628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).