1-[4-[7-[2-(dimethylamino)ethoxy]-6-methoxyquinoxalin-2-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]propan-2-one

C29H28F4N4O4 — CID 123807928

IUPAC1-[4-[7-[2-(dimethylamino)ethoxy]-6-methoxyquinoxalin-2-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]propan-2-one
SMILESCOc1cc2ncc(-c3ccc(CC(=O)Cc4cc(C5(C(F)(F)F)CC5)on4)c(F)c3)nc2cc1OCCN(C)C
InChIInChI=1S/C29H28F4N4O4/c1-37(2)8-9-40-26-15-23-22(14-25(26)39-3)34-16-24(35-23)18-5-4-17(21(30)11-18)10-20(38)12-19-13-27(41-36-19)28(6-7-28)29(31,32)33/h4-5,11,13-16H,6-10,12H2,1-3H3
InChIKeyJZQGLICIWZCXPG-UHFFFAOYSA-N
MW572.56 g/mol
LogP5.32
Rot. Bonds11

About 1-[4-[7-[2-(dimethylamino)ethoxy]-6-methoxyquinoxalin-2-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]propan-2-one

1-[4-[7-[2-(dimethylamino)ethoxy]-6-methoxyquinoxalin-2-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]propan-2-one (PubChem CID 123807928) has the molecular formula C29H28F4N4O4 and a molecular weight of 572.56 g/mol. Its IUPAC name is 1-[4-[7-[2-(dimethylamino)ethoxy]-6-methoxyquinoxalin-2-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[4-[7-[2-(dimethylamino)ethoxy]-6-methoxyquinoxalin-2-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]propan-2-one
PubChem CID123807928
Molecular FormulaC29H28F4N4O4
Molecular Weight572.56 g/mol
Exact Mass572.20
IUPAC Name1-[4-[7-[2-(dimethylamino)ethoxy]-6-methoxyquinoxalin-2-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]propan-2-one
SMILESCOc1cc2ncc(-c3ccc(CC(=O)Cc4cc(C5(C(F)(F)F)CC5)on4)c(F)c3)nc2cc1OCCN(C)C
InChIInChI=1S/C29H28F4N4O4/c1-37(2)8-9-40-26-15-23-22(14-25(26)39-3)34-16-24(35-23)18-5-4-17(21(30)11-18)10-20(38)12-19-13-27(41-36-19)28(6-7-28)29(31,32)33/h4-5,11,13-16H,6-10,12H2,1-3H3
InChIKeyJZQGLICIWZCXPG-UHFFFAOYSA-N
XLogP5.32
TPSA90.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.56
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[4-[7-[2-(dimethylamino)ethoxy]-6-methoxyquinoxalin-2-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[2-(dimethylamino)ethoxy]-6-methoxyquinoxalin-2-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]propan-2-one?
The IUPAC name of 1-[4-[7-[2-(dimethylamino)ethoxy]-6-methoxyquinoxalin-2-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]propan-2-one (CID 123807928) is 1-[4-[7-[2-(dimethylamino)ethoxy]-6-methoxyquinoxalin-2-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]propan-2-one.
What is the SMILES notation for 1-[4-[7-[2-(dimethylamino)ethoxy]-6-methoxyquinoxalin-2-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]propan-2-one?
The canonical SMILES for 1-[4-[7-[2-(dimethylamino)ethoxy]-6-methoxyquinoxalin-2-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]propan-2-one is COc1cc2ncc(-c3ccc(CC(=O)Cc4cc(C5(C(F)(F)F)CC5)on4)c(F)c3)nc2cc1OCCN(C)C.
What is the InChIKey of 1-[4-[7-[2-(dimethylamino)ethoxy]-6-methoxyquinoxalin-2-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]propan-2-one?
The InChIKey is JZQGLICIWZCXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4N4O4/c1-37(2)8-9-40-26-15-23-22(14-25(26)39-3)34-16-24(35-23)18-5-4-17(21(30)11-18)10-20(38)12-19-13-27(41-36-19)28(6-7-28)29(31,32)33/h4-5,11,13-16H,6-10,12H2,1-3H3.
What are the key properties of 1-[4-[7-[2-(dimethylamino)ethoxy]-6-methoxyquinoxalin-2-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]propan-2-one?
1-[4-[7-[2-(dimethylamino)ethoxy]-6-methoxyquinoxalin-2-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]propan-2-one has a molecular weight of 572.56 g/mol, XLogP of 5.32, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[2-(dimethylamino)ethoxy]-6-methoxyquinoxalin-2-yl]-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]propan-2-one is sourced from PubChem (CID 123807928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).