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]propan-2-one

C33H30ClF4N3O6 — CID 161650559

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]propan-2-one
SMILESC1COCCN1CCCOC2=C3C(=C4C(=C2)N=CN=C4OC5=CC(=C(C=C5)CC(=O)CC6=C(C=CC(=C6)C(F)(F)F)F)Cl)OCCO3
InChIInChI=1S/C33H30ClF4N3O6/c34-25-17-24(4-2-20(25)15-23(42)16-21-14-22(33(36,37)38)3-5-26(21)35)47-32-29-27(39-19-40-32)18-28(30-31(29)46-13-12-45-30)44-9-1-6-41-7-10-43-11-8-41/h2-5,14,17-19H,1,6-13,15-16H2
InChIKeyWZRKMYVLLIHVOC-UHFFFAOYSA-N
MW676.10 g/mol
LogP5.90
Rot. Bonds11

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]propan-2-one

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]propan-2-one (PubChem CID 161650559) has the molecular formula C33H30ClF4N3O6 and a molecular weight of 676.10 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]propan-2-one.

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]propan-2-one
PubChem CID161650559
Molecular FormulaC33H30ClF4N3O6
Molecular Weight676.10 g/mol
Exact Mass675.18
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]propan-2-one
SMILESC1COCCN1CCCOC2=C3C(=C4C(=C2)N=CN=C4OC5=CC(=C(C=C5)CC(=O)CC6=C(C=CC(=C6)C(F)(F)F)F)Cl)OCCO3
InChIInChI=1S/C33H30ClF4N3O6/c34-25-17-24(4-2-20(25)15-23(42)16-21-14-22(33(36,37)38)3-5-26(21)35)47-32-29-27(39-19-40-32)18-28(30-31(29)46-13-12-45-30)44-9-1-6-41-7-10-43-11-8-41/h2-5,14,17-19H,1,6-13,15-16H2
InChIKeyWZRKMYVLLIHVOC-UHFFFAOYSA-N
XLogP5.90
TPSA92.20 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms47
Complexity1010

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.10
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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]propan-2-one with MolForge

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Related Compounds

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
1-[3-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 146403697
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
1-[2-Fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]urea
CID 146403770
1-[4-Chloro-3-(trifluoromethyl)phenyl]-3-[4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]urea
CID 146403779
N-(3-chloro-4-fluorophenyl)-5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine
CID 127049195
N-(3-chlorophenyl)-5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-amine
CID 127052606
1-[2-Fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[5-(2-morpholin-4-ylethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]urea
CID 146421555
US10980809, Example 48
CID 146403713
US10980809, Example 16
CID 146403729
US10980809, Example 66
CID 146403736
US10980809, Example 68
CID 146403740

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]propan-2-one?
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]propan-2-one (CID 161650559) 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]propan-2-one.
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]propan-2-one?
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]propan-2-one is C1COCCN1CCCOC2=C3C(=C4C(=C2)N=CN=C4OC5=CC(=C(C=C5)CC(=O)CC6=C(C=CC(=C6)C(F)(F)F)F)Cl)OCCO3.
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]propan-2-one?
The InChIKey is WZRKMYVLLIHVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClF4N3O6/c34-25-17-24(4-2-20(25)15-23(42)16-21-14-22(33(36,37)38)3-5-26(21)35)47-32-29-27(39-19-40-32)18-28(30-31(29)46-13-12-45-30)44-9-1-6-41-7-10-43-11-8-41/h2-5,14,17-19H,1,6-13,15-16H2.
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]propan-2-one?
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]propan-2-one has a molecular weight of 676.10 g/mol, XLogP of 5.90, 11 rotatable bonds, 0 hydrogen bond donors, and 13 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]propan-2-one is sourced from PubChem (CID 161650559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).