1-[2-chloro-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

C31H28ClF4N5O6 — CID 146403716

IUPAC1-[2-chloro-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(Nc1cc(C(F)(F)F)ccc1F)Nc1ccc(Oc2ncnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)cc1Cl
InChIInChI=1S/C31H28ClF4N5O6/c32-20-15-19(3-5-22(20)39-30(42)40-23-14-18(31(34,35)36)2-4-21(23)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)
InChIKeyFYTRUYUAAMASJP-UHFFFAOYSA-N
MW678.04 g/mol
LogP6.75
Rot. Bonds9

About 1-[2-chloro-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-chloro-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 146403716) has the molecular formula C31H28ClF4N5O6 and a molecular weight of 678.04 g/mol. Its IUPAC name is 1-[2-chloro-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-chloro-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 CID146403716
Molecular FormulaC31H28ClF4N5O6
Molecular Weight678.04 g/mol
Exact Mass677.17
IUPAC Name1-[2-chloro-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(Nc1cc(C(F)(F)F)ccc1F)Nc1ccc(Oc2ncnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)cc1Cl
InChIInChI=1S/C31H28ClF4N5O6/c32-20-15-19(3-5-22(20)39-30(42)40-23-14-18(31(34,35)36)2-4-21(23)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)
InChIKeyFYTRUYUAAMASJP-UHFFFAOYSA-N
XLogP6.75
TPSA116.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.04
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[2-chloro-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-chloro-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 146403716) is 1-[2-chloro-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-chloro-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-chloro-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(Nc1cc(C(F)(F)F)ccc1F)Nc1ccc(Oc2ncnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)cc1Cl.
What is the InChIKey of 1-[2-chloro-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 FYTRUYUAAMASJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF4N5O6/c32-20-15-19(3-5-22(20)39-30(42)40-23-14-18(31(34,35)36)2-4-21(23)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-chloro-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-chloro-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 678.04 g/mol, XLogP of 6.75, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-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 146403716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).