1-[7-[6-ethyl-2-[1-(2-methoxyethyl)piperidin-4-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

C38H46F3N7O4 — CID 156546379

About 1-[7-[6-ethyl-2-[1-(2-methoxyethyl)piperidin-4-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-ethyl-2-[1-(2-methoxyethyl)piperidin-4-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 156546379) has the molecular formula C38H46F3N7O4 and a molecular weight of 721.83 g/mol. Its IUPAC name is 1-[7-[6-ethyl-2-[1-(2-methoxyethyl)piperidin-4-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-ethyl-2-[1-(2-methoxyethyl)piperidin-4-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: 156546379
• Molecular Formula: C38H46F3N7O4
• Molecular Weight: 721.83 g/mol
• Exact Mass: 721.36
• IUPAC Name: 1-[7-[6-ethyl-2-[1-(2-methoxyethyl)piperidin-4-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(OC4CCN(CCOC)CC4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(CC)cc34)CC2)C1
• InChI: InChI=1S/C38H46F3N7O4/c1-5-25-19-27-33(34(51-23-38(39,40)41)32(25)31-24(3)7-8-29-28(31)20-42-45-29)43-36(52-26-9-13-46(14-10-26)17-18-50-4)44-35(27)47-15-11-37(12-16-47)21-48(22-37)30(49)6-2/h6-8,19-20,26H,2,5,9-18,21-23H2,1,3-4H3,(H,42,45)
• InChIKey: GRNNWIKXMPAXPG-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 108.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.83
LogP ≤ 5	6.09
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-ethyl-2-[1-(2-methoxyethyl)piperidin-4-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-ethyl-2-[1-(2-methoxyethyl)piperidin-4-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 156546379) is 1-[7-[6-ethyl-2-[1-(2-methoxyethyl)piperidin-4-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-ethyl-2-[1-(2-methoxyethyl)piperidin-4-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-ethyl-2-[1-(2-methoxyethyl)piperidin-4-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(OC4CCN(CCOC)CC4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(CC)cc34)CC2)C1.

What is the InChIKey of 1-[7-[6-ethyl-2-[1-(2-methoxyethyl)piperidin-4-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 GRNNWIKXMPAXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46F3N7O4/c1-5-25-19-27-33(34(51-23-38(39,40)41)32(25)31-24(3)7-8-29-28(31)20-42-45-29)43-36(52-26-9-13-46(14-10-26)17-18-50-4)44-35(27)47-15-11-37(12-16-47)21-48(22-37)30(49)6-2/h6-8,19-20,26H,2,5,9-18,21-23H2,1,3-4H3,(H,42,45).

What are the key properties of 1-[7-[6-ethyl-2-[1-(2-methoxyethyl)piperidin-4-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-ethyl-2-[1-(2-methoxyethyl)piperidin-4-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 721.83 g/mol, XLogP of 6.09, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[6-ethyl-2-[1-(2-methoxyethyl)piperidin-4-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 156546379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).