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

C41H46F4N8O3 — CID 156546347

About 1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-[7-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-2-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-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-[7-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-2-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 156546347) has the molecular formula C41H46F4N8O3 and a molecular weight of 774.86 g/mol. Its IUPAC name is 1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-[7-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-2-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-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-[7-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-2-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: 156546347
• Molecular Formula: C41H46F4N8O3
• Molecular Weight: 774.86 g/mol
• Exact Mass: 774.36
• IUPAC Name: 1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-[7-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-2-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=C(F)C(=O)N1CC2(CCN(c3nc(N4CC5(CCN(C6COC6)CC5)C4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc34)CC2)C1
• InChI: InChI=1S/C41H46F4N8O3/c1-24-3-6-31-30(16-46-49-31)32(24)33-28(26-4-5-26)15-29-34(35(33)56-23-41(43,44)45)47-38(53-21-40(22-53)7-11-50(12-8-40)27-17-55-18-27)48-36(29)51-13-9-39(10-14-51)19-52(20-39)37(54)25(2)42/h3,6,15-16,26-27H,2,4-5,7-14,17-23H2,1H3,(H,46,49)
• InChIKey: ACKSCUQFMWCTQE-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.86
LogP ≤ 5	6.51
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-7-(5-methyl-1H-indazol-4-yl)-2-[7-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-2-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-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-[7-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-2-yl]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-fluoroprop-2-en-1-one (CID 156546347) is 1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-[7-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-2-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-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-[7-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-2-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-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-[7-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-2-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=C(F)C(=O)N1CC2(CCN(c3nc(N4CC5(CCN(C6COC6)CC5)C4)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-7-(5-methyl-1H-indazol-4-yl)-2-[7-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-2-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 ACKSCUQFMWCTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46F4N8O3/c1-24-3-6-31-30(16-46-49-31)32(24)33-28(26-4-5-26)15-29-34(35(33)56-23-41(43,44)45)47-38(53-21-40(22-53)7-11-50(12-8-40)27-17-55-18-27)48-36(29)51-13-9-39(10-14-51)19-52(20-39)37(54)25(2)42/h3,6,15-16,26-27H,2,4-5,7-14,17-23H2,1H3,(H,46,49).

What are the key properties of 1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-[7-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-2-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-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-[7-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-2-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 774.86 g/mol, XLogP of 6.51, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[6-cyclopropyl-7-(5-methyl-1H-indazol-4-yl)-2-[7-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-2-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 156546347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).