9-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-hydroxynon-8-yn-2-one

C24H23ClFN3O3 — CID 58172604

IUPAC9-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-hydroxynon-8-yn-2-one
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1C#CCCCCCC(=O)CO
InChIInChI=1S/C24H23ClFN3O3/c1-32-23-13-22-19(11-16(23)7-5-3-2-4-6-8-18(31)14-30)24(28-15-27-22)29-17-9-10-21(26)20(25)12-17/h9-13,15,30H,2-4,6,8,14H2,1H3,(H,27,28,29)
InChIKeyANCBYQMKHJZNMK-UHFFFAOYSA-N
MW455.92 g/mol
LogP5.04
Rot. Bonds9

About 9-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-hydroxynon-8-yn-2-one

9-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-hydroxynon-8-yn-2-one (PubChem CID 58172604) has the molecular formula C24H23ClFN3O3 and a molecular weight of 455.92 g/mol. Its IUPAC name is 9-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-hydroxynon-8-yn-2-one.

Molecular Properties

Compound Name9-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-hydroxynon-8-yn-2-one
PubChem CID58172604
Molecular FormulaC24H23ClFN3O3
Molecular Weight455.92 g/mol
Exact Mass455.14
IUPAC Name9-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-hydroxynon-8-yn-2-one
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1C#CCCCCCC(=O)CO
InChIInChI=1S/C24H23ClFN3O3/c1-32-23-13-22-19(11-16(23)7-5-3-2-4-6-8-18(31)14-30)24(28-15-27-22)29-17-9-10-21(26)20(25)12-17/h9-13,15,30H,2-4,6,8,14H2,1H3,(H,27,28,29)
InChIKeyANCBYQMKHJZNMK-UHFFFAOYSA-N
XLogP5.04
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.92
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

7-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172592
9-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-N-hydroxy-8-oxononanamide
CID 58172578
7-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-(oxiran-2-yl)heptan-1-one
CID 42597705
7-[5-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyfuran-2-yl]hept-6-yn-2-one
CID 143645824
6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]sulfanyl-N-hydroxyhexanamide
CID 24944764
7-chloro-N-(3-chloro-4-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 19001458
ethyl 7-[4-(3-chloro-4-fluoroanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyheptanoate
CID 69009484
3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]propanamide
CID 141238309
1-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-hydroxybutan-1-one
CID 58294920
(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]hex-3-en-2-one
CID 157375772
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxysulfanyl-N-hydroxybutanamide
CID 143645931

Frequently Asked Questions

What is the IUPAC name of 9-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-hydroxynon-8-yn-2-one?
The IUPAC name of 9-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-hydroxynon-8-yn-2-one (CID 58172604) is 9-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-hydroxynon-8-yn-2-one.
What is the SMILES notation for 9-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-hydroxynon-8-yn-2-one?
The canonical SMILES for 9-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-hydroxynon-8-yn-2-one is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1C#CCCCCCC(=O)CO.
What is the InChIKey of 9-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-hydroxynon-8-yn-2-one?
The InChIKey is ANCBYQMKHJZNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN3O3/c1-32-23-13-22-19(11-16(23)7-5-3-2-4-6-8-18(31)14-30)24(28-15-27-22)29-17-9-10-21(26)20(25)12-17/h9-13,15,30H,2-4,6,8,14H2,1H3,(H,27,28,29).
What are the key properties of 9-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-hydroxynon-8-yn-2-one?
9-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-hydroxynon-8-yn-2-one has a molecular weight of 455.92 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-hydroxynon-8-yn-2-one is sourced from PubChem (CID 58172604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).