7-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-(oxiran-2-yl)heptan-1-one

C24H25ClFN3O4 — CID 42597705

IUPAC7-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-(oxiran-2-yl)heptan-1-one
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCCC(=O)C1CO1
InChIInChI=1S/C24H25ClFN3O4/c1-31-21-12-19-16(24(28-14-27-19)29-15-7-8-18(26)17(25)10-15)11-22(21)32-9-5-3-2-4-6-20(30)23-13-33-23/h7-8,10-12,14,23H,2-6,9,13H2,1H3,(H,27,28,29)
InChIKeyVNYSZSUIHSJKGP-UHFFFAOYSA-N
MW473.93 g/mol
LogP5.47
Rot. Bonds12

About 7-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-(oxiran-2-yl)heptan-1-one

7-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-(oxiran-2-yl)heptan-1-one (PubChem CID 42597705) has the molecular formula C24H25ClFN3O4 and a molecular weight of 473.93 g/mol. Its IUPAC name is 7-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-(oxiran-2-yl)heptan-1-one.

Molecular Properties

Compound Name7-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-(oxiran-2-yl)heptan-1-one
PubChem CID42597705
Molecular FormulaC24H25ClFN3O4
Molecular Weight473.93 g/mol
Exact Mass473.15
IUPAC Name7-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-(oxiran-2-yl)heptan-1-one
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCCC(=O)C1CO1
InChIInChI=1S/C24H25ClFN3O4/c1-31-21-12-19-16(24(28-14-27-19)29-15-7-8-18(26)17(25)10-15)11-22(21)32-9-5-3-2-4-6-20(30)23-13-33-23/h7-8,10-12,14,23H,2-6,9,13H2,1H3,(H,27,28,29)
InChIKeyVNYSZSUIHSJKGP-UHFFFAOYSA-N
XLogP5.47
TPSA85.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.93
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172592
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(6-morpholin-4-ylhexoxy)quinazolin-4-amine
CID 141320482
ethyl 7-[4-(3-chloro-4-fluoroanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyheptanoate
CID 69009484
N-(3-chloro-4-fluorophenyl)-6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-amine
CID 19077498
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;2-hydroxyacetic acid
CID 175377162
butanoic acid;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 71584867
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 19077516
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethoxy]quinazolin-4-amine
CID 90294712
3-[2-(2-aminoethoxy)ethoxy]-N-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]propanamide
CID 163927751
N-(3-chloro-4-fluorophenyl)-6-[3-(2,3-dihydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]-7-methoxyquinazolin-4-amine
CID 121362271
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(3-methoxypyrrolidin-1-yl)propoxy]quinazolin-4-amine
CID 25132295

Frequently Asked Questions

What is the IUPAC name of 7-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-(oxiran-2-yl)heptan-1-one?
The IUPAC name of 7-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-(oxiran-2-yl)heptan-1-one (CID 42597705) is 7-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-(oxiran-2-yl)heptan-1-one.
What is the SMILES notation for 7-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-(oxiran-2-yl)heptan-1-one?
The canonical SMILES for 7-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-(oxiran-2-yl)heptan-1-one is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCCC(=O)C1CO1.
What is the InChIKey of 7-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-(oxiran-2-yl)heptan-1-one?
The InChIKey is VNYSZSUIHSJKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN3O4/c1-31-21-12-19-16(24(28-14-27-19)29-15-7-8-18(26)17(25)10-15)11-22(21)32-9-5-3-2-4-6-20(30)23-13-33-23/h7-8,10-12,14,23H,2-6,9,13H2,1H3,(H,27,28,29).
What are the key properties of 7-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-(oxiran-2-yl)heptan-1-one?
7-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-(oxiran-2-yl)heptan-1-one has a molecular weight of 473.93 g/mol, XLogP of 5.47, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-(oxiran-2-yl)heptan-1-one is sourced from PubChem (CID 42597705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).