7-[5-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyfuran-2-yl]hept-6-yn-2-one

C26H21ClFN3O4 — CID 143645824

IUPAC7-[5-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyfuran-2-yl]hept-6-yn-2-one
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1Oc1ccc(C#CCCCC(C)=O)o1
InChIInChI=1S/C26H21ClFN3O4/c1-16(32)6-4-3-5-7-18-9-11-25(34-18)35-24-13-19-22(14-23(24)33-2)29-15-30-26(19)31-17-8-10-21(28)20(27)12-17/h8-15H,3-4,6H2,1-2H3,(H,29,30,31)
InChIKeyRKPRXZPLLQDZHY-UHFFFAOYSA-N
MW493.92 g/mol
LogP6.67
Rot. Bonds8

About 7-[5-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyfuran-2-yl]hept-6-yn-2-one

7-[5-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyfuran-2-yl]hept-6-yn-2-one (PubChem CID 143645824) has the molecular formula C26H21ClFN3O4 and a molecular weight of 493.92 g/mol. Its IUPAC name is 7-[5-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyfuran-2-yl]hept-6-yn-2-one.

Molecular Properties

Compound Name7-[5-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyfuran-2-yl]hept-6-yn-2-one
PubChem CID143645824
Molecular FormulaC26H21ClFN3O4
Molecular Weight493.92 g/mol
Exact Mass493.12
IUPAC Name7-[5-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyfuran-2-yl]hept-6-yn-2-one
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1Oc1ccc(C#CCCCC(C)=O)o1
InChIInChI=1S/C26H21ClFN3O4/c1-16(32)6-4-3-5-7-18-9-11-25(34-18)35-24-13-19-22(14-23(24)33-2)29-15-30-26(19)31-17-8-10-21(28)20(27)12-17/h8-15H,3-4,6H2,1-2H3,(H,29,30,31)
InChIKeyRKPRXZPLLQDZHY-UHFFFAOYSA-N
XLogP6.67
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.92
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-hydroxynon-8-yn-2-one
CID 58172604
7-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172592
7-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-(oxiran-2-yl)heptan-1-one
CID 42597705
7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]propanamide
CID 141238309
9-[5-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]furan-2-yl]-N-hydroxynon-8-ynamide
CID 143645793
4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxysulfanyl-N-hydroxybutanamide
CID 143645931
N-(3-chloro-4-fluorophenyl)-6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-amine
CID 19077498
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-prop-2-enoxyquinazolin-4-amine
CID 21098401
N-(3-chloro-4-fluorophenyl)-6-(ethoxymethoxy)-7-methoxyquinazolin-4-amine
CID 150119813
5-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxy-2,3-dihydrofuran-2-carboxamide
CID 89006046

Frequently Asked Questions

What is the IUPAC name of 7-[5-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyfuran-2-yl]hept-6-yn-2-one?
The IUPAC name of 7-[5-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyfuran-2-yl]hept-6-yn-2-one (CID 143645824) is 7-[5-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyfuran-2-yl]hept-6-yn-2-one.
What is the SMILES notation for 7-[5-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyfuran-2-yl]hept-6-yn-2-one?
The canonical SMILES for 7-[5-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyfuran-2-yl]hept-6-yn-2-one is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1Oc1ccc(C#CCCCC(C)=O)o1.
What is the InChIKey of 7-[5-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyfuran-2-yl]hept-6-yn-2-one?
The InChIKey is RKPRXZPLLQDZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN3O4/c1-16(32)6-4-3-5-7-18-9-11-25(34-18)35-24-13-19-22(14-23(24)33-2)29-15-30-26(19)31-17-8-10-21(28)20(27)12-17/h8-15H,3-4,6H2,1-2H3,(H,29,30,31).
What are the key properties of 7-[5-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyfuran-2-yl]hept-6-yn-2-one?
7-[5-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyfuran-2-yl]hept-6-yn-2-one has a molecular weight of 493.92 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyfuran-2-yl]hept-6-yn-2-one is sourced from PubChem (CID 143645824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).