1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

C25H21Cl2F3N4O3 — CID 155266906

About 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (PubChem CID 155266906) has the molecular formula C25H21Cl2F3N4O3 and a molecular weight of 553.37 g/mol. Its IUPAC name is 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
• PubChem CID: 155266906
• Molecular Formula: C25H21Cl2F3N4O3
• Molecular Weight: 553.37 g/mol
• Exact Mass: 552.09
• IUPAC Name: 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C2CCC1CC(Oc1cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc1OC(F)F)C2
• InChI: InChI=1S/C25H21Cl2F3N4O3/c1-2-21(35)34-12-3-4-13(34)8-14(7-12)36-19-9-15-18(10-20(19)37-25(29)30)31-11-32-24(15)33-17-6-5-16(26)22(27)23(17)28/h2,5-6,9-14,25H,1,3-4,7-8H2,(H,31,32,33)
• InChIKey: PHURGNMHBZPYGV-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.37
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(difluoromethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (CID 155266906) is 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is C=CC(=O)N1C2CCC1CC(Oc1cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc1OC(F)F)C2.

What is the InChIKey of 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

The InChIKey is PHURGNMHBZPYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2F3N4O3/c1-2-21(35)34-12-3-4-13(34)8-14(7-12)36-19-9-15-18(10-20(19)37-25(29)30)31-11-32-24(15)33-17-6-5-16(26)22(27)23(17)28/h2,5-6,9-14,25H,1,3-4,7-8H2,(H,31,32,33).

What are the key properties of 1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?

1-[3-[4-(3,4-dichloro-2-fluoroanilino)-7-(difluoromethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one has a molecular weight of 553.37 g/mol, XLogP of 6.51, 7 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-(difluoromethoxy)quinazolin-6-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is sourced from PubChem (CID 155266906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).