1-[3-[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one

C21H19ClN4O3 — CID 25127387

IUPAC1-[3-[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Oc2cc3c(Nc4cccc(Cl)c4)ncnc3cc2OC)C1
InChIInChI=1S/C21H19ClN4O3/c1-3-20(27)26-10-15(11-26)29-19-8-16-17(9-18(19)28-2)23-12-24-21(16)25-14-6-4-5-13(22)7-14/h3-9,12,15H,1,10-11H2,2H3,(H,23,24,25)
InChIKeyUBDZSHCYKRUUKT-UHFFFAOYSA-N
MW410.86 g/mol
LogP3.81
Rot. Bonds6

About 1-[3-[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one

1-[3-[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one (PubChem CID 25127387) has the molecular formula C21H19ClN4O3 and a molecular weight of 410.86 g/mol. Its IUPAC name is 1-[3-[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
PubChem CID25127387
Molecular FormulaC21H19ClN4O3
Molecular Weight410.86 g/mol
Exact Mass410.11
IUPAC Name1-[3-[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Oc2cc3c(Nc4cccc(Cl)c4)ncnc3cc2OC)C1
InChIInChI=1S/C21H19ClN4O3/c1-3-20(27)26-10-15(11-26)29-19-8-16-17(9-18(19)28-2)23-12-24-21(16)25-14-6-4-5-13(22)7-14/h3-9,12,15H,1,10-11H2,2H3,(H,23,24,25)
InChIKeyUBDZSHCYKRUUKT-UHFFFAOYSA-N
XLogP3.81
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one (CID 25127387) is 1-[3-[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(Oc2cc3c(Nc4cccc(Cl)c4)ncnc3cc2OC)C1.
What is the InChIKey of 1-[3-[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?
The InChIKey is UBDZSHCYKRUUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3/c1-3-20(27)26-10-15(11-26)29-19-8-16-17(9-18(19)28-2)23-12-24-21(16)25-14-6-4-5-13(22)7-14/h3-9,12,15H,1,10-11H2,2H3,(H,23,24,25).
What are the key properties of 1-[3-[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?
1-[3-[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one has a molecular weight of 410.86 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3-chloroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 25127387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).