3-[4-[7-ethyl-6-(2-hydroxy-2-methylpropoxy)quinoxalin-2-yl]-2-fluorophenyl]-1-imino-1-[2-methylidene-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyran-4-yl]propan-2-one

C33H33F4N3O4 — CID 123671010

IUPAC3-[4-[7-ethyl-6-(2-hydroxy-2-methylpropoxy)quinoxalin-2-yl]-2-fluorophenyl]-1-imino-1-[2-methylidene-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyran-4-yl]propan-2-one
SMILES[H]/N=C(/C(=O)Cc1ccc(-c2cnc3cc(OCC(C)(C)O)c(CC)cc3n2)cc1F)C1=CC(=C)OC(C(C)(C)C(F)(F)F)=C1
InChIInChI=1S/C33H33F4N3O4/c1-7-19-12-25-24(15-28(19)43-17-31(3,4)42)39-16-26(40-25)21-9-8-20(23(34)11-21)13-27(41)30(38)22-10-18(2)44-29(14-22)32(5,6)33(35,36)37/h8-12,14-16,38,42H,2,7,13,17H2,1,3-6H3/b38-30+
InChIKeyQMLNVOBXOAJMMR-BIXQXLNPSA-N
MW611.64 g/mol
LogP7.22
Rot. Bonds10

About 3-[4-[7-ethyl-6-(2-hydroxy-2-methylpropoxy)quinoxalin-2-yl]-2-fluorophenyl]-1-imino-1-[2-methylidene-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyran-4-yl]propan-2-one

3-[4-[7-ethyl-6-(2-hydroxy-2-methylpropoxy)quinoxalin-2-yl]-2-fluorophenyl]-1-imino-1-[2-methylidene-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyran-4-yl]propan-2-one (PubChem CID 123671010) has the molecular formula C33H33F4N3O4 and a molecular weight of 611.64 g/mol. Its IUPAC name is 3-[4-[7-ethyl-6-(2-hydroxy-2-methylpropoxy)quinoxalin-2-yl]-2-fluorophenyl]-1-imino-1-[2-methylidene-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyran-4-yl]propan-2-one.

Molecular Properties

Compound Name3-[4-[7-ethyl-6-(2-hydroxy-2-methylpropoxy)quinoxalin-2-yl]-2-fluorophenyl]-1-imino-1-[2-methylidene-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyran-4-yl]propan-2-one
PubChem CID123671010
Molecular FormulaC33H33F4N3O4
Molecular Weight611.64 g/mol
Exact Mass611.24
IUPAC Name3-[4-[7-ethyl-6-(2-hydroxy-2-methylpropoxy)quinoxalin-2-yl]-2-fluorophenyl]-1-imino-1-[2-methylidene-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyran-4-yl]propan-2-one
SMILES[H]/N=C(/C(=O)Cc1ccc(-c2cnc3cc(OCC(C)(C)O)c(CC)cc3n2)cc1F)C1=CC(=C)OC(C(C)(C)C(F)(F)F)=C1
InChIInChI=1S/C33H33F4N3O4/c1-7-19-12-25-24(15-28(19)43-17-31(3,4)42)39-16-26(40-25)21-9-8-20(23(34)11-21)13-27(41)30(38)22-10-18(2)44-29(14-22)32(5,6)33(35,36)37/h8-12,14-16,38,42H,2,7,13,17H2,1,3-6H3/b38-30+
InChIKeyQMLNVOBXOAJMMR-BIXQXLNPSA-N
XLogP7.22
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.64
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[4-[7-ethyl-6-(2-hydroxy-2-methylpropoxy)quinoxalin-2-yl]-2-fluorophenyl]-1-imino-1-[2-methylidene-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyran-4-yl]propan-2-one with MolForge

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Related Compounds

3-[4-[2-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-7-ylamino)pyrimidin-5-yl]-2-fluorophenyl]-1-imino-1-[2-methylidene-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyran-4-yl]propan-2-one
CID 126544692
methyl 2-[4-(6,7-dimethoxyquinoxalin-2-yl)-2-fluorophenyl]acetate
CID 164853359
2-[2-fluoro-4-(6-hydroxy-7-methoxyquinoxalin-2-yl)phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
CID 137001513
2-[2-fluoro-4-(6-hydroxy-7-methoxyquinoxalin-2-yl)phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide;hydrochloride
CID 137001512
(Z)-1-[4-[7-ethyl-6-[(3-methylcyclobutyl)methyl]quinoxalin-2-yl]-2-fluorophenyl]-8-fluoro-6-methoxy-7,7-dimethyl-4-methylideneoct-5-en-2-one;molecular fluorine;molecular hydrogen
CID 144800879
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
2-[2-fluoro-4-[7-methoxy-6-(4-oxopentoxy)quinolin-3-yl]phenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide
CID 158234776
3-[4-[7-[(3-ethylimidazol-4-yl)amino]-1-azacyclohepta-1,3,5,6-tetraen-3-yl]-2-fluorophenyl]-1-imino-1-[2-[1-(trifluoromethyl)cyclopropyl]pyran-4-yl]propan-2-one
CID 162598312
2-[4-[4-ethoxy-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-2-fluorophenyl]-N-[3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-5-yl]acetamide
CID 90422423
ethyl 2-[7-(3-fluoro-4-methoxyphenyl)pyrazolo[4,3-g]quinoxalin-2-yl]acetate
CID 18999825
3-(3-fluoro-4-methoxyphenyl)-N-hydroxyquinoxaline-6-carboxamide
CID 162733624
[6-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-g]quinoxalin-2-yl]methyl butanoate
CID 67803751

Frequently Asked Questions

What is the IUPAC name of 3-[4-[7-ethyl-6-(2-hydroxy-2-methylpropoxy)quinoxalin-2-yl]-2-fluorophenyl]-1-imino-1-[2-methylidene-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyran-4-yl]propan-2-one?
The IUPAC name of 3-[4-[7-ethyl-6-(2-hydroxy-2-methylpropoxy)quinoxalin-2-yl]-2-fluorophenyl]-1-imino-1-[2-methylidene-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyran-4-yl]propan-2-one (CID 123671010) is 3-[4-[7-ethyl-6-(2-hydroxy-2-methylpropoxy)quinoxalin-2-yl]-2-fluorophenyl]-1-imino-1-[2-methylidene-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyran-4-yl]propan-2-one.
What is the SMILES notation for 3-[4-[7-ethyl-6-(2-hydroxy-2-methylpropoxy)quinoxalin-2-yl]-2-fluorophenyl]-1-imino-1-[2-methylidene-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyran-4-yl]propan-2-one?
The canonical SMILES for 3-[4-[7-ethyl-6-(2-hydroxy-2-methylpropoxy)quinoxalin-2-yl]-2-fluorophenyl]-1-imino-1-[2-methylidene-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyran-4-yl]propan-2-one is [H]/N=C(/C(=O)Cc1ccc(-c2cnc3cc(OCC(C)(C)O)c(CC)cc3n2)cc1F)C1=CC(=C)OC(C(C)(C)C(F)(F)F)=C1.
What is the InChIKey of 3-[4-[7-ethyl-6-(2-hydroxy-2-methylpropoxy)quinoxalin-2-yl]-2-fluorophenyl]-1-imino-1-[2-methylidene-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyran-4-yl]propan-2-one?
The InChIKey is QMLNVOBXOAJMMR-BIXQXLNPSA-N. The full InChI is InChI=1S/C33H33F4N3O4/c1-7-19-12-25-24(15-28(19)43-17-31(3,4)42)39-16-26(40-25)21-9-8-20(23(34)11-21)13-27(41)30(38)22-10-18(2)44-29(14-22)32(5,6)33(35,36)37/h8-12,14-16,38,42H,2,7,13,17H2,1,3-6H3/b38-30+.
What are the key properties of 3-[4-[7-ethyl-6-(2-hydroxy-2-methylpropoxy)quinoxalin-2-yl]-2-fluorophenyl]-1-imino-1-[2-methylidene-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyran-4-yl]propan-2-one?
3-[4-[7-ethyl-6-(2-hydroxy-2-methylpropoxy)quinoxalin-2-yl]-2-fluorophenyl]-1-imino-1-[2-methylidene-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyran-4-yl]propan-2-one has a molecular weight of 611.64 g/mol, XLogP of 7.22, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[7-ethyl-6-(2-hydroxy-2-methylpropoxy)quinoxalin-2-yl]-2-fluorophenyl]-1-imino-1-[2-methylidene-6-(1,1,1-trifluoro-2-methylpropan-2-yl)pyran-4-yl]propan-2-one is sourced from PubChem (CID 123671010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).