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

C31H31FN4O6 — CID 139405669

IUPAC1-(4-fluorophenyl)-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea
SMILESO=C(Nc1ccc(F)cc1)Nc1ccc(Oc2ccnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)cc1
InChIInChI=1S/C31H31FN4O6/c32-21-2-4-22(5-3-21)34-31(37)35-23-6-8-24(9-7-23)42-26-10-11-33-25-20-27(29-30(28(25)26)41-19-18-40-29)39-15-1-12-36-13-16-38-17-14-36/h2-11,20H,1,12-19H2,(H2,34,35,37)
InChIKeyVPPMPMTVPFDAMJ-UHFFFAOYSA-N
MW574.61 g/mol
LogP5.68
Rot. Bonds9

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

1-(4-fluorophenyl)-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea (PubChem CID 139405669) has the molecular formula C31H31FN4O6 and a molecular weight of 574.61 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea
PubChem CID139405669
Molecular FormulaC31H31FN4O6
Molecular Weight574.61 g/mol
Exact Mass574.22
IUPAC Name1-(4-fluorophenyl)-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea
SMILESO=C(Nc1ccc(F)cc1)Nc1ccc(Oc2ccnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)cc1
InChIInChI=1S/C31H31FN4O6/c32-21-2-4-22(5-3-21)34-31(37)35-23-6-8-24(9-7-23)42-26-10-11-33-25-20-27(29-30(28(25)26)41-19-18-40-29)39-15-1-12-36-13-16-38-17-14-36/h2-11,20H,1,12-19H2,(H2,34,35,37)
InChIKeyVPPMPMTVPFDAMJ-UHFFFAOYSA-N
XLogP5.68
TPSA103.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.61
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea (CID 139405669) is 1-(4-fluorophenyl)-3-[4-[[5-(3-morpholin-4-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)-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea is O=C(Nc1ccc(F)cc1)Nc1ccc(Oc2ccnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea?
The InChIKey is VPPMPMTVPFDAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O6/c32-21-2-4-22(5-3-21)34-31(37)35-23-6-8-24(9-7-23)42-26-10-11-33-25-20-27(29-30(28(25)26)41-19-18-40-29)39-15-1-12-36-13-16-38-17-14-36/h2-11,20H,1,12-19H2,(H2,34,35,37).
What are the key properties of 1-(4-fluorophenyl)-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea?
1-(4-fluorophenyl)-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea has a molecular weight of 574.61 g/mol, XLogP of 5.68, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea is sourced from PubChem (CID 139405669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).