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

C31H28F5N5O6 — CID 146403681

IUPAC1-[2-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(Oc2ncnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)cc1F)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C31H28F5N5O6/c32-20-4-2-18(31(34,35)36)14-23(20)40-30(42)39-22-5-3-19(15-21(22)33)47-29-26-24(37-17-38-29)16-25(27-28(26)46-13-12-45-27)44-9-1-6-41-7-10-43-11-8-41/h2-5,14-17H,1,6-13H2,(H2,39,40,42)
InChIKeyIAINQPVVZAMDKF-UHFFFAOYSA-N
MW661.58 g/mol
LogP6.24
Rot. Bonds9

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

1-[2-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 146403681) has the molecular formula C31H28F5N5O6 and a molecular weight of 661.58 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID146403681
Molecular FormulaC31H28F5N5O6
Molecular Weight661.58 g/mol
Exact Mass661.20
IUPAC Name1-[2-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(Oc2ncnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)cc1F)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C31H28F5N5O6/c32-20-4-2-18(31(34,35)36)14-23(20)40-30(42)39-22-5-3-19(15-21(22)33)47-29-26-24(37-17-38-29)16-25(27-28(26)46-13-12-45-27)44-9-1-6-41-7-10-43-11-8-41/h2-5,14-17H,1,6-13H2,(H2,39,40,42)
InChIKeyIAINQPVVZAMDKF-UHFFFAOYSA-N
XLogP6.24
TPSA116.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.58
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[2-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

CID 3038522
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CID 5329042
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CID 5330170
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CID 5330171
CID 5330171
CID 5330172
CID 5330172
CID 10907042
CID 10907042
CID 11213588
CID 11213588
CID 11328586
CID 11328586
CID 24824050
CID 24824050
CID 141472655
CID 141472655
CID 16129168
CID 16129168
CID 5330181
CID 5330181

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 146403681) is 1-[2-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(Oc2ncnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)cc1F)Nc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 1-[2-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is IAINQPVVZAMDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F5N5O6/c32-20-4-2-18(31(34,35)36)14-23(20)40-30(42)39-22-5-3-19(15-21(22)33)47-29-26-24(37-17-38-29)16-25(27-28(26)46-13-12-45-27)44-9-1-6-41-7-10-43-11-8-41/h2-5,14-17H,1,6-13H2,(H2,39,40,42).
What are the key properties of 1-[2-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[2-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 661.58 g/mol, XLogP of 6.24, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 146403681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).