1-[7-[6-cyclopropyl-2-[[3-(2-methoxyethyl)-3-azabicyclo[3.1.1]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]-2-fluoroprop-2-en-1-one

C₄₀H₄₅F₄N₇O₄ — CID 156546424

About 1-[7-[6-cyclopropyl-2-[[3-(2-methoxyethyl)-3-azabicyclo[3.1.1]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]-2-fluoroprop-2-en-1-one

1-[7-[6-cyclopropyl-2-[[3-(2-methoxyethyl)-3-azabicyclo[3.1.1]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]-2-fluoroprop-2-en-1-one (PubChem CID 156546424) has the molecular formula C₄₀H₄₅F₄N₇O₄ and a molecular weight of 763.84 g/mol. Its IUPAC name is 1-[7-[6-cyclopropyl-2-[[3-(2-methoxyethyl)-3-azabicyclo[3.1.1]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]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[7-[6-cyclopropyl-2-[[3-(2-methoxyethyl)-3-azabicyclo[3.1.1]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]-2-fluoroprop-2-en-1-one
• PubChem CID: 156546424
• Molecular Formula: C₄₀H₄₅F₄N₇O₄
• Molecular Weight: 763.84 g/mol
• Exact Mass: 763.35
• IUPAC Name: 1-[7-[6-cyclopropyl-2-[[3-(2-methoxyethyl)-3-azabicyclo[3.1.1]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]-2-fluoroprop-2-en-1-one
• SMILES: C=C(F)C(=O)N1CC2(CCN(c3nc(OC4C5CC4CN(CCOC)C5)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C5CC5)cc34)CC2)C1
• InChI: InChI=1S/C40H45F4N7O4/c1-22-4-7-30-29(16-45-48-30)31(22)32-27(24-5-6-24)15-28-33(35(32)54-21-40(42,43)44)46-38(55-34-25-14-26(34)18-49(17-25)12-13-53-3)47-36(28)50-10-8-39(9-11-50)19-51(20-39)37(52)23(2)41/h4,7,15-16,24-26,34H,2,5-6,8-14,17-21H2,1,3H3,(H,45,48)
• InChIKey: MUQNLRAOHOZKKJ-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 108.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.84
LogP ≤ 5	6.56
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-[[3-(2-methoxyethyl)-3-azabicyclo[3.1.1]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]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[7-[6-cyclopropyl-2-[[3-(2-methoxyethyl)-3-azabicyclo[3.1.1]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]-2-fluoroprop-2-en-1-one (CID 156546424) is 1-[7-[6-cyclopropyl-2-[[3-(2-methoxyethyl)-3-azabicyclo[3.1.1]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]-2-fluoroprop-2-en-1-one.

What is the SMILES notation for 1-[7-[6-cyclopropyl-2-[[3-(2-methoxyethyl)-3-azabicyclo[3.1.1]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]-2-fluoroprop-2-en-1-one?

The canonical SMILES for 1-[7-[6-cyclopropyl-2-[[3-(2-methoxyethyl)-3-azabicyclo[3.1.1]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]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CC2(CCN(c3nc(OC4C5CC4CN(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-[[3-(2-methoxyethyl)-3-azabicyclo[3.1.1]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]-2-fluoroprop-2-en-1-one?

The InChIKey is MUQNLRAOHOZKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45F4N7O4/c1-22-4-7-30-29(16-45-48-30)31(22)32-27(24-5-6-24)15-28-33(35(32)54-21-40(42,43)44)46-38(55-34-25-14-26(34)18-49(17-25)12-13-53-3)47-36(28)50-10-8-39(9-11-50)19-51(20-39)37(52)23(2)41/h4,7,15-16,24-26,34H,2,5-6,8-14,17-21H2,1,3H3,(H,45,48).

What are the key properties of 1-[7-[6-cyclopropyl-2-[[3-(2-methoxyethyl)-3-azabicyclo[3.1.1]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]-2-fluoroprop-2-en-1-one?

1-[7-[6-cyclopropyl-2-[[3-(2-methoxyethyl)-3-azabicyclo[3.1.1]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]-2-fluoroprop-2-en-1-one has a molecular weight of 763.84 g/mol, XLogP of 6.56, 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-[[3-(2-methoxyethyl)-3-azabicyclo[3.1.1]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]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 156546424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156546424 — identifiers, structure, computed properties (public domain)

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