4-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-methyl-4-oxobut-2-enoic acid

C23H20ClFN4O5 — CID 68626185

IUPAC4-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-methyl-4-oxobut-2-enoic acid
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CN(C(=O)C=C(C)C(=O)O)C1
InChIInChI=1S/C23H20ClFN4O5/c1-12(23(31)32)6-20(30)29-9-13(10-29)34-19-7-14-17(8-18(19)33-2)26-11-27-22(14)28-16-5-3-4-15(24)21(16)25/h3-8,11,13H,9-10H2,1-2H3,(H,31,32)(H,26,27,28)
InChIKeyIODYQQNCLBANON-UHFFFAOYSA-N
MW486.89 g/mol
LogP3.80
Rot. Bonds7

About 4-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-methyl-4-oxobut-2-enoic acid

4-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-methyl-4-oxobut-2-enoic acid (PubChem CID 68626185) has the molecular formula C23H20ClFN4O5 and a molecular weight of 486.89 g/mol. Its IUPAC name is 4-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-methyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-methyl-4-oxobut-2-enoic acid
PubChem CID68626185
Molecular FormulaC23H20ClFN4O5
Molecular Weight486.89 g/mol
Exact Mass486.11
IUPAC Name4-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-methyl-4-oxobut-2-enoic acid
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CN(C(=O)C=C(C)C(=O)O)C1
InChIInChI=1S/C23H20ClFN4O5/c1-12(23(31)32)6-20(30)29-9-13(10-29)34-19-7-14-17(8-18(19)33-2)26-11-27-22(14)28-16-5-3-4-15(24)21(16)25/h3-8,11,13H,9-10H2,1-2H3,(H,31,32)(H,26,27,28)
InChIKeyIODYQQNCLBANON-UHFFFAOYSA-N
XLogP3.80
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.89
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylic acid
CID 69435585
1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethanone
CID 10433617
tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate
CID 91421063
[(3R)-3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-pyridin-4-ylmethanone
CID 11386633
(E)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 59404884
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-ethylpiperidine-1-carboxamide
CID 59557981
2-(4-acetylpiperazin-1-yl)-1-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethanone
CID 10008213
1-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]pyrrolidin-1-yl]ethanone
CID 59371214
(2R,4S)-4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-methoxy-1-methylpyrrolidine-2-carboxamide
CID 87837217
6-(4-aminocyclohexyl)oxy-N-(3-chloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 25017541
[4-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypiperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 68908329
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(4-methylcyclohexyl)oxyquinazolin-4-amine;(3S)-hexan-3-ol;N-methylacetamide
CID 143731370

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-methyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-methyl-4-oxobut-2-enoic acid (CID 68626185) is 4-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-methyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-methyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-methyl-4-oxobut-2-enoic acid is COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CN(C(=O)C=C(C)C(=O)O)C1.
What is the InChIKey of 4-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-methyl-4-oxobut-2-enoic acid?
The InChIKey is IODYQQNCLBANON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O5/c1-12(23(31)32)6-20(30)29-9-13(10-29)34-19-7-14-17(8-18(19)33-2)26-11-27-22(14)28-16-5-3-4-15(24)21(16)25/h3-8,11,13H,9-10H2,1-2H3,(H,31,32)(H,26,27,28).
What are the key properties of 4-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-methyl-4-oxobut-2-enoic acid?
4-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-methyl-4-oxobut-2-enoic acid has a molecular weight of 486.89 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]-2-methyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 68626185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).