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

C36H41F3N8O2 — CID 139520516

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

1-[7-[6-ethenyl-2-(4-methyl-1,4-diazepan-1-yl)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (PubChem CID 139520516) has the molecular formula C36H41F3N8O2 and a molecular weight of 674.77 g/mol. Its IUPAC name is 1-[7-[6-ethenyl-2-(4-methyl-1,4-diazepan-1-yl)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[7-[6-ethenyl-2-(4-methyl-1,4-diazepan-1-yl)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
• PubChem CID: 139520516
• Molecular Formula: C36H41F3N8O2
• Molecular Weight: 674.77 g/mol
• Exact Mass: 674.33
• IUPAC Name: 1-[7-[6-ethenyl-2-(4-methyl-1,4-diazepan-1-yl)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2(CCN(c3nc(N4CCCN(C)CC4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C=C)cc34)CC2)C1
• InChI: InChI=1S/C36H41F3N8O2/c1-5-24-18-25-31(32(49-22-36(37,38)39)30(24)29-23(3)8-9-27-26(29)19-40-43-27)41-34(46-13-7-12-44(4)16-17-46)42-33(25)45-14-10-35(11-15-45)20-47(21-35)28(48)6-2/h5-6,8-9,18-19H,1-2,7,10-17,20-22H2,3-4H3,(H,40,43)
• InChIKey: VTZSSPFZVNHAQQ-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 93.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.77
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-2-(4-methyl-1,4-diazepan-1-yl)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[7-[6-ethenyl-2-(4-methyl-1,4-diazepan-1-yl)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (CID 139520516) is 1-[7-[6-ethenyl-2-(4-methyl-1,4-diazepan-1-yl)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[7-[6-ethenyl-2-(4-methyl-1,4-diazepan-1-yl)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nc(N4CCCN(C)CC4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C=C)cc34)CC2)C1.

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

The InChIKey is VTZSSPFZVNHAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F3N8O2/c1-5-24-18-25-31(32(49-22-36(37,38)39)30(24)29-23(3)8-9-27-26(29)19-40-43-27)41-34(46-13-7-12-44(4)16-17-46)42-33(25)45-14-10-35(11-15-45)20-47(21-35)28(48)6-2/h5-6,8-9,18-19H,1-2,7,10-17,20-22H2,3-4H3,(H,40,43).

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

1-[7-[6-ethenyl-2-(4-methyl-1,4-diazepan-1-yl)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one has a molecular weight of 674.77 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[6-ethenyl-2-(4-methyl-1,4-diazepan-1-yl)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 139520516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).