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

C21H17Cl2FN4O3 — CID 25127385

IUPAC1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)C1
InChIInChI=1S/C21H17Cl2FN4O3/c1-3-18(29)28-8-11(9-28)31-17-6-12-15(7-16(17)30-2)25-10-26-21(12)27-14-5-4-13(22)19(23)20(14)24/h3-7,10-11H,1,8-9H2,2H3,(H,25,26,27)
InChIKeyQIMXUZNKIMFXLS-UHFFFAOYSA-N
MW463.30 g/mol
LogP4.60
Rot. Bonds6

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

1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one (PubChem CID 25127385) has the molecular formula C21H17Cl2FN4O3 and a molecular weight of 463.30 g/mol. Its IUPAC name is 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
PubChem CID25127385
Molecular FormulaC21H17Cl2FN4O3
Molecular Weight463.30 g/mol
Exact Mass462.07
IUPAC Name1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)C1
InChIInChI=1S/C21H17Cl2FN4O3/c1-3-18(29)28-8-11(9-28)31-17-6-12-15(7-16(17)30-2)25-10-26-21(12)27-14-5-4-13(22)19(23)20(14)24/h3-7,10-11H,1,8-9H2,2H3,(H,25,26,27)
InChIKeyQIMXUZNKIMFXLS-UHFFFAOYSA-N
XLogP4.60
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.30
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one (CID 25127385) is 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)C1.
What is the InChIKey of 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?
The InChIKey is QIMXUZNKIMFXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2FN4O3/c1-3-18(29)28-8-11(9-28)31-17-6-12-15(7-16(17)30-2)25-10-26-21(12)27-14-5-4-13(22)19(23)20(14)24/h3-7,10-11H,1,8-9H2,2H3,(H,25,26,27).
What are the key properties of 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?
1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one has a molecular weight of 463.30 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 25127385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).