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

C22H23ClFN3O4 — CID 58172592

IUPAC7-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
SMILESCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCCCC(=O)CO
InChIInChI=1S/C22H23ClFN3O4/c1-30-20-10-16-19(11-21(20)31-8-4-2-3-5-15(29)12-28)25-13-26-22(16)27-14-6-7-18(24)17(23)9-14/h6-7,9-11,13,28H,2-5,8,12H2,1H3,(H,25,26,27)
InChIKeyRYGUJAHKXJVXNA-UHFFFAOYSA-N
MW447.89 g/mol
LogP4.68
Rot. Bonds11

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

7-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one (PubChem CID 58172592) has the molecular formula C22H23ClFN3O4 and a molecular weight of 447.89 g/mol. Its IUPAC name is 7-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one.

Molecular Properties

Compound Name7-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
PubChem CID58172592
Molecular FormulaC22H23ClFN3O4
Molecular Weight447.89 g/mol
Exact Mass447.14
IUPAC Name7-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
SMILESCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCCCC(=O)CO
InChIInChI=1S/C22H23ClFN3O4/c1-30-20-10-16-19(11-21(20)31-8-4-2-3-5-15(29)12-28)25-13-26-22(16)27-14-6-7-18(24)17(23)9-14/h6-7,9-11,13,28H,2-5,8,12H2,1H3,(H,25,26,27)
InChIKeyRYGUJAHKXJVXNA-UHFFFAOYSA-N
XLogP4.68
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.89
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-1-(oxiran-2-yl)heptan-1-one
CID 42597705
9-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-1-hydroxynon-8-yn-2-one
CID 58172604
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
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
9-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-N-hydroxy-8-oxononanamide
CID 58172578
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(6-morpholin-4-ylhexoxy)quinazolin-4-amine
CID 141320482
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;2-hydroxyacetic acid
CID 175377162
3-[2-(2-aminoethoxy)ethoxy]-N-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]propanamide
CID 163927751
7-[4-(3-ethynylanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172517
N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[5-(2-nitroimidazol-1-yl)pentoxy]quinazolin-4-amine
CID 118724342
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 19077516

Frequently Asked Questions

What is the IUPAC name of 7-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one?
The IUPAC name of 7-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one (CID 58172592) is 7-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one.
What is the SMILES notation for 7-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one?
The canonical SMILES for 7-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one is COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCCCC(=O)CO.
What is the InChIKey of 7-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one?
The InChIKey is RYGUJAHKXJVXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O4/c1-30-20-10-16-19(11-21(20)31-8-4-2-3-5-15(29)12-28)25-13-26-22(16)27-14-6-7-18(24)17(23)9-14/h6-7,9-11,13,28H,2-5,8,12H2,1H3,(H,25,26,27).
What are the key properties of 7-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one?
7-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one has a molecular weight of 447.89 g/mol, XLogP of 4.68, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one is sourced from PubChem (CID 58172592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).