1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxetan-3-yloxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one

C26H23Cl2FN4O4 — CID 155267527

About 1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxetan-3-yloxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one

1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxetan-3-yloxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one (PubChem CID 155267527) has the molecular formula C26H23Cl2FN4O4 and a molecular weight of 545.40 g/mol. Its IUPAC name is 1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxetan-3-yloxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxetan-3-yloxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one
• PubChem CID: 155267527
• Molecular Formula: C26H23Cl2FN4O4
• Molecular Weight: 545.40 g/mol
• Exact Mass: 544.11
• IUPAC Name: 1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxetan-3-yloxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2CC(C1)C2Oc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OC1COC1
• InChI: InChI=1S/C26H23Cl2FN4O4/c1-2-22(34)33-8-13-5-14(9-33)25(13)37-20-6-16-19(7-21(20)36-15-10-35-11-15)30-12-31-26(16)32-18-4-3-17(27)23(28)24(18)29/h2-4,6-7,12-15,25H,1,5,8-11H2,(H,30,31,32)
• InChIKey: SUXBMFFLLUSXOX-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 85.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.40
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxetan-3-yloxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one?

The IUPAC name of 1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxetan-3-yloxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one (CID 155267527) is 1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxetan-3-yloxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxetan-3-yloxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one?

The canonical SMILES for 1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxetan-3-yloxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one is C=CC(=O)N1CC2CC(C1)C2Oc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OC1COC1.

What is the InChIKey of 1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxetan-3-yloxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one?

The InChIKey is SUXBMFFLLUSXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2FN4O4/c1-2-22(34)33-8-13-5-14(9-33)25(13)37-20-6-16-19(7-21(20)36-15-10-35-11-15)30-12-31-26(16)32-18-4-3-17(27)23(28)24(18)29/h2-4,6-7,12-15,25H,1,5,8-11H2,(H,30,31,32).

What are the key properties of 1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxetan-3-yloxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one?

1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxetan-3-yloxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one has a molecular weight of 545.40 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxetan-3-yloxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one is sourced from PubChem (CID 155267527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).