1-[7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one

C36H39F4N7O2 — CID 155244634

About 1-[7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one

1-[7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one (PubChem CID 155244634) has the molecular formula C36H39F4N7O2 and a molecular weight of 677.75 g/mol. Its IUPAC name is 1-[7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 155244634
• Molecular Formula: C36H39F4N7O2
• Molecular Weight: 677.75 g/mol
• Exact Mass: 677.31
• IUPAC Name: 1-[7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one
• SMILES: C=Cc1cc2c(N3CCC4(CC3)CN(C(=O)C(=C)F)C4)nc(C3CCN(C)CC3)nc2c(OCC(F)(F)F)c1-c1c(C)ccc2[nH]ncc12
• InChI: InChI=1S/C36H39F4N7O2/c1-5-23-16-25-30(31(49-20-36(38,39)40)29(23)28-21(2)6-7-27-26(28)17-41-44-27)42-32(24-8-12-45(4)13-9-24)43-33(25)46-14-10-35(11-15-46)18-47(19-35)34(48)22(3)37/h5-7,16-17,24H,1,3,8-15,18-20H2,2,4H3,(H,41,44)
• InChIKey: KDTUUJUKCGJXBS-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 90.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.75
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one (CID 155244634) is 1-[7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one.

What is the SMILES notation for 1-[7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one?

The canonical SMILES for 1-[7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one is C=Cc1cc2c(N3CCC4(CC3)CN(C(=O)C(=C)F)C4)nc(C3CCN(C)CC3)nc2c(OCC(F)(F)F)c1-c1c(C)ccc2[nH]ncc12.

What is the InChIKey of 1-[7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one?

The InChIKey is KDTUUJUKCGJXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F4N7O2/c1-5-23-16-25-30(31(49-20-36(38,39)40)29(23)28-21(2)6-7-27-26(28)17-41-44-27)42-32(24-8-12-45(4)13-9-24)43-33(25)46-14-10-35(11-15-46)18-47(19-35)34(48)22(3)37/h5-7,16-17,24H,1,3,8-15,18-20H2,2,4H3,(H,41,44).

What are the key properties of 1-[7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one?

1-[7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 677.75 g/mol, XLogP of 6.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 155244634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).