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

C27H25Cl2FN4O4 — CID 147546416

About 1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxolan-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-(oxolan-3-yloxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one (PubChem CID 147546416) has the molecular formula C27H25Cl2FN4O4 and a molecular weight of 559.43 g/mol. Its IUPAC name is 1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxolan-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-(oxolan-3-yloxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one
• PubChem CID: 147546416
• Molecular Formula: C27H25Cl2FN4O4
• Molecular Weight: 559.43 g/mol
• Exact Mass: 558.12
• IUPAC Name: 1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxolan-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)ncnc2cc1OC1CCOC1
• InChI: InChI=1S/C27H25Cl2FN4O4/c1-2-23(35)34-10-14-7-15(11-34)26(14)38-21-8-17-20(9-22(21)37-16-5-6-36-12-16)31-13-32-27(17)33-19-4-3-18(28)24(29)25(19)30/h2-4,8-9,13-16,26H,1,5-7,10-12H2,(H,31,32,33)
• InChIKey: FPXMCKUYEVKSAT-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 85.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.43
LogP ≤ 5	5.40
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-(oxolan-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-(oxolan-3-yloxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one (CID 147546416) is 1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxolan-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-(oxolan-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-(oxolan-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)ncnc2cc1OC1CCOC1.

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

The InChIKey is FPXMCKUYEVKSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2FN4O4/c1-2-23(35)34-10-14-7-15(11-34)26(14)38-21-8-17-20(9-22(21)37-16-5-6-36-12-16)31-13-32-27(17)33-19-4-3-18(28)24(29)25(19)30/h2-4,8-9,13-16,26H,1,5-7,10-12H2,(H,31,32,33).

What are the key properties of 1-[6-[4-(3,4-dichloro-2-fluoroanilino)-7-(oxolan-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-(oxolan-3-yloxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one has a molecular weight of 559.43 g/mol, XLogP of 5.40, 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-(oxolan-3-yloxy)quinazolin-6-yl]oxy-3-azabicyclo[3.1.1]heptan-3-yl]prop-2-en-1-one is sourced from PubChem (CID 147546416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).