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

C22H19Cl2FN4O2 — CID 167487871

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

1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 167487871) has the molecular formula C22H19Cl2FN4O2 and a molecular weight of 461.32 g/mol. Its IUPAC name is 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 167487871
• Molecular Formula: C22H19Cl2FN4O2
• Molecular Weight: 461.32 g/mol
• Exact Mass: 460.09
• IUPAC Name: 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(c2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)C1
• InChI: InChI=1S/C22H19Cl2FN4O2/c1-3-19(30)29-7-6-12(10-29)13-8-14-17(9-18(13)31-2)26-11-27-22(14)28-16-5-4-15(23)20(24)21(16)25/h3-5,8-9,11-12H,1,6-7,10H2,2H3,(H,26,27,28)
• InChIKey: HTSCWDGVWLDUDI-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.32
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 167487871) is 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidin-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]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)C1.

What is the InChIKey of 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is HTSCWDGVWLDUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2FN4O2/c1-3-19(30)29-7-6-12(10-29)13-8-14-17(9-18(13)31-2)26-11-27-22(14)28-16-5-4-15(23)20(24)21(16)25/h3-5,8-9,11-12H,1,6-7,10H2,2H3,(H,26,27,28).

What are the key properties of 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 461.32 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167487871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).