1-[7-[2-[3-(azetidin-1-yl)azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-6-prop-1-en-2-yl-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

C37H41F3N8O2 — CID 156546210

About 1-[7-[2-[3-(azetidin-1-yl)azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-6-prop-1-en-2-yl-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

1-[7-[2-[3-(azetidin-1-yl)azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-6-prop-1-en-2-yl-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (PubChem CID 156546210) has the molecular formula C37H41F3N8O2 and a molecular weight of 686.78 g/mol. Its IUPAC name is 1-[7-[2-[3-(azetidin-1-yl)azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-6-prop-1-en-2-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-[2-[3-(azetidin-1-yl)azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-6-prop-1-en-2-yl-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
• PubChem CID: 156546210
• Molecular Formula: C37H41F3N8O2
• Molecular Weight: 686.78 g/mol
• Exact Mass: 686.33
• IUPAC Name: 1-[7-[2-[3-(azetidin-1-yl)azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-6-prop-1-en-2-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(N4CC(N5CCC5)C4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C(=C)C)cc34)CC2)C1
• InChI: InChI=1S/C37H41F3N8O2/c1-5-29(49)48-19-36(20-48)9-13-46(14-10-36)34-26-15-25(22(2)3)31(30-23(4)7-8-28-27(30)16-41-44-28)33(50-21-37(38,39)40)32(26)42-35(43-34)47-17-24(18-47)45-11-6-12-45/h5,7-8,15-16,24H,1-2,6,9-14,17-21H2,3-4H3,(H,41,44)
• InChIKey: CDEDMIKWVLTIPR-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 93.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.78
LogP ≤ 5	5.96
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-[2-[3-(azetidin-1-yl)azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-6-prop-1-en-2-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-[2-[3-(azetidin-1-yl)azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-6-prop-1-en-2-yl-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (CID 156546210) is 1-[7-[2-[3-(azetidin-1-yl)azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-6-prop-1-en-2-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-[2-[3-(azetidin-1-yl)azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-6-prop-1-en-2-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-[2-[3-(azetidin-1-yl)azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-6-prop-1-en-2-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(N4CC(N5CCC5)C4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C(=C)C)cc34)CC2)C1.

What is the InChIKey of 1-[7-[2-[3-(azetidin-1-yl)azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-6-prop-1-en-2-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 CDEDMIKWVLTIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41F3N8O2/c1-5-29(49)48-19-36(20-48)9-13-46(14-10-36)34-26-15-25(22(2)3)31(30-23(4)7-8-28-27(30)16-41-44-28)33(50-21-37(38,39)40)32(26)42-35(43-34)47-17-24(18-47)45-11-6-12-45/h5,7-8,15-16,24H,1-2,6,9-14,17-21H2,3-4H3,(H,41,44).

What are the key properties of 1-[7-[2-[3-(azetidin-1-yl)azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-6-prop-1-en-2-yl-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

1-[7-[2-[3-(azetidin-1-yl)azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-6-prop-1-en-2-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 686.78 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[2-[3-(azetidin-1-yl)azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-6-prop-1-en-2-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 156546210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).