1-[7-[6-cyclopropyl-2-[[2-(2-methoxyethyl)-2-azaspiro[3.3]heptan-6-yl]oxy]-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

C40H46F3N7O4 — CID 166567372

About 1-[7-[6-cyclopropyl-2-[[2-(2-methoxyethyl)-2-azaspiro[3.3]heptan-6-yl]oxy]-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-cyclopropyl-2-[[2-(2-methoxyethyl)-2-azaspiro[3.3]heptan-6-yl]oxy]-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 166567372) has the molecular formula C40H46F3N7O4 and a molecular weight of 745.85 g/mol. Its IUPAC name is 1-[7-[6-cyclopropyl-2-[[2-(2-methoxyethyl)-2-azaspiro[3.3]heptan-6-yl]oxy]-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-cyclopropyl-2-[[2-(2-methoxyethyl)-2-azaspiro[3.3]heptan-6-yl]oxy]-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: 166567372
• Molecular Formula: C40H46F3N7O4
• Molecular Weight: 745.85 g/mol
• Exact Mass: 745.36
• IUPAC Name: 1-[7-[6-cyclopropyl-2-[[2-(2-methoxyethyl)-2-azaspiro[3.3]heptan-6-yl]oxy]-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(OC4CC5(C4)CN(CCOC)C5)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc34)CC2)C1
• InChI: InChI=1S/C40H46F3N7O4/c1-4-31(51)50-21-38(22-50)9-11-49(12-10-38)36-28-15-27(25-6-7-25)33(32-24(2)5-8-30-29(32)18-44-47-30)35(53-23-40(41,42)43)34(28)45-37(46-36)54-26-16-39(17-26)19-48(20-39)13-14-52-3/h4-5,8,15,18,25-26H,1,6-7,9-14,16-17,19-23H2,2-3H3,(H,44,47)
• InChIKey: SLCGSKKLMKBFAE-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 108.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.85
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-cyclopropyl-2-[[2-(2-methoxyethyl)-2-azaspiro[3.3]heptan-6-yl]oxy]-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-cyclopropyl-2-[[2-(2-methoxyethyl)-2-azaspiro[3.3]heptan-6-yl]oxy]-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 166567372) is 1-[7-[6-cyclopropyl-2-[[2-(2-methoxyethyl)-2-azaspiro[3.3]heptan-6-yl]oxy]-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-cyclopropyl-2-[[2-(2-methoxyethyl)-2-azaspiro[3.3]heptan-6-yl]oxy]-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-cyclopropyl-2-[[2-(2-methoxyethyl)-2-azaspiro[3.3]heptan-6-yl]oxy]-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(OC4CC5(C4)CN(CCOC)C5)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc34)CC2)C1.

What is the InChIKey of 1-[7-[6-cyclopropyl-2-[[2-(2-methoxyethyl)-2-azaspiro[3.3]heptan-6-yl]oxy]-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 SLCGSKKLMKBFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46F3N7O4/c1-4-31(51)50-21-38(22-50)9-11-49(12-10-38)36-28-15-27(25-6-7-25)33(32-24(2)5-8-30-29(32)18-44-47-30)35(53-23-40(41,42)43)34(28)45-37(46-36)54-26-16-39(17-26)19-48(20-39)13-14-52-3/h4-5,8,15,18,25-26H,1,6-7,9-14,16-17,19-23H2,2-3H3,(H,44,47).

What are the key properties of 1-[7-[6-cyclopropyl-2-[[2-(2-methoxyethyl)-2-azaspiro[3.3]heptan-6-yl]oxy]-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-cyclopropyl-2-[[2-(2-methoxyethyl)-2-azaspiro[3.3]heptan-6-yl]oxy]-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 745.85 g/mol, XLogP of 6.40, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[6-cyclopropyl-2-[[2-(2-methoxyethyl)-2-azaspiro[3.3]heptan-6-yl]oxy]-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 166567372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).