1-[7-[2-(1-cyclobutylazetidin-3-yl)-6-ethyl-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

C37H42F3N7O2 — CID 155244521

About 1-[7-[2-(1-cyclobutylazetidin-3-yl)-6-ethyl-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-[2-(1-cyclobutylazetidin-3-yl)-6-ethyl-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 155244521) has the molecular formula C37H42F3N7O2 and a molecular weight of 673.78 g/mol. Its IUPAC name is 1-[7-[2-(1-cyclobutylazetidin-3-yl)-6-ethyl-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-[2-(1-cyclobutylazetidin-3-yl)-6-ethyl-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: 155244521
• Molecular Formula: C37H42F3N7O2
• Molecular Weight: 673.78 g/mol
• Exact Mass: 673.34
• IUPAC Name: 1-[7-[2-(1-cyclobutylazetidin-3-yl)-6-ethyl-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(C4CN(C5CCC5)C4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(CC)cc34)CC2)C1
• InChI: InChI=1S/C37H42F3N7O2/c1-4-23-15-26-32(33(49-21-37(38,39)40)31(23)30-22(3)9-10-28-27(30)16-41-44-28)42-34(24-17-46(18-24)25-7-6-8-25)43-35(26)45-13-11-36(12-14-45)19-47(20-36)29(48)5-2/h5,9-10,15-16,24-25H,2,4,6-8,11-14,17-21H2,1,3H3,(H,41,44)
• InChIKey: AGNHAXKNZJCBEI-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 90.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.78
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(1-cyclobutylazetidin-3-yl)-6-ethyl-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-[2-(1-cyclobutylazetidin-3-yl)-6-ethyl-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 155244521) is 1-[7-[2-(1-cyclobutylazetidin-3-yl)-6-ethyl-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-[2-(1-cyclobutylazetidin-3-yl)-6-ethyl-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-[2-(1-cyclobutylazetidin-3-yl)-6-ethyl-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(C4CN(C5CCC5)C4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(CC)cc34)CC2)C1.

What is the InChIKey of 1-[7-[2-(1-cyclobutylazetidin-3-yl)-6-ethyl-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 AGNHAXKNZJCBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42F3N7O2/c1-4-23-15-26-32(33(49-21-37(38,39)40)31(23)30-22(3)9-10-28-27(30)16-41-44-28)42-34(24-17-46(18-24)25-7-6-8-25)43-35(26)45-13-11-36(12-14-45)19-47(20-36)29(48)5-2/h5,9-10,15-16,24-25H,2,4,6-8,11-14,17-21H2,1,3H3,(H,41,44).

What are the key properties of 1-[7-[2-(1-cyclobutylazetidin-3-yl)-6-ethyl-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-[2-(1-cyclobutylazetidin-3-yl)-6-ethyl-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 673.78 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[2-(1-cyclobutylazetidin-3-yl)-6-ethyl-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 155244521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).