3-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-one

C22H24ClFN4O4 — CID 141357164

IUPAC3-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-one
SMILESCOc1cc2ncn(Nc3ccc(F)c(Cl)c3)c(=O)c2cc1OCCCN1CCOCC1
InChIInChI=1S/C22H24ClFN4O4/c1-30-20-13-19-16(12-21(20)32-8-2-5-27-6-9-31-10-7-27)22(29)28(14-25-19)26-15-3-4-18(24)17(23)11-15/h3-4,11-14,26H,2,5-10H2,1H3
InChIKeyOXCVKWCWLZIFGY-UHFFFAOYSA-N
MW462.91 g/mol
LogP3.17
Rot. Bonds8

About 3-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-one

3-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-one (PubChem CID 141357164) has the molecular formula C22H24ClFN4O4 and a molecular weight of 462.91 g/mol. Its IUPAC name is 3-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-one.

Molecular Properties

Compound Name3-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-one
PubChem CID141357164
Molecular FormulaC22H24ClFN4O4
Molecular Weight462.91 g/mol
Exact Mass462.15
IUPAC Name3-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-one
SMILESCOc1cc2ncn(Nc3ccc(F)c(Cl)c3)c(=O)c2cc1OCCCN1CCOCC1
InChIInChI=1S/C22H24ClFN4O4/c1-30-20-13-19-16(12-21(20)32-8-2-5-27-6-9-31-10-7-27)22(29)28(14-25-19)26-15-3-4-18(24)17(23)11-15/h3-4,11-14,26H,2,5-10H2,1H3
InChIKeyOXCVKWCWLZIFGY-UHFFFAOYSA-N
XLogP3.17
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.91
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-one?
The IUPAC name of 3-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-one (CID 141357164) is 3-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-one.
What is the SMILES notation for 3-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-one?
The canonical SMILES for 3-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-one is COc1cc2ncn(Nc3ccc(F)c(Cl)c3)c(=O)c2cc1OCCCN1CCOCC1.
What is the InChIKey of 3-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-one?
The InChIKey is OXCVKWCWLZIFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4O4/c1-30-20-13-19-16(12-21(20)32-8-2-5-27-6-9-31-10-7-27)22(29)28(14-25-19)26-15-3-4-18(24)17(23)11-15/h3-4,11-14,26H,2,5-10H2,1H3.
What are the key properties of 3-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-one?
3-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-one has a molecular weight of 462.91 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluoroanilino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-one is sourced from PubChem (CID 141357164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).