1-[7-[8-(2,2-difluoroethoxy)-6-ethyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

C36H43F2N7O2 — CID 155244603

About 1-[7-[8-(2,2-difluoroethoxy)-6-ethyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

1-[7-[8-(2,2-difluoroethoxy)-6-ethyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (PubChem CID 155244603) has the molecular formula C36H43F2N7O2 and a molecular weight of 643.78 g/mol. Its IUPAC name is 1-[7-[8-(2,2-difluoroethoxy)-6-ethyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[7-[8-(2,2-difluoroethoxy)-6-ethyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
• PubChem CID: 155244603
• Molecular Formula: C36H43F2N7O2
• Molecular Weight: 643.78 g/mol
• Exact Mass: 643.34
• IUPAC Name: 1-[7-[8-(2,2-difluoroethoxy)-6-ethyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2(CCN(c3nc(C4CCN(C)CC4)nc4c(OCC(F)F)c(-c5c(C)ccc6[nH]ncc56)c(CC)cc34)CC2)C1
• InChI: InChI=1S/C36H43F2N7O2/c1-5-23-17-25-32(33(47-19-28(37)38)31(23)30-22(3)7-8-27-26(30)18-39-42-27)40-34(24-9-13-43(4)14-10-24)41-35(25)44-15-11-36(12-16-44)20-45(21-36)29(46)6-2/h6-8,17-18,24,28H,2,5,9-16,19-21H2,1,3-4H3,(H,39,42)
• InChIKey: ASVNLGXOPVPOMV-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 90.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.78
LogP ≤ 5	6.11
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-[8-(2,2-difluoroethoxy)-6-ethyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[7-[8-(2,2-difluoroethoxy)-6-ethyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (CID 155244603) is 1-[7-[8-(2,2-difluoroethoxy)-6-ethyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[7-[8-(2,2-difluoroethoxy)-6-ethyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[7-[8-(2,2-difluoroethoxy)-6-ethyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nc(C4CCN(C)CC4)nc4c(OCC(F)F)c(-c5c(C)ccc6[nH]ncc56)c(CC)cc34)CC2)C1.

What is the InChIKey of 1-[7-[8-(2,2-difluoroethoxy)-6-ethyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

The InChIKey is ASVNLGXOPVPOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F2N7O2/c1-5-23-17-25-32(33(47-19-28(37)38)31(23)30-22(3)7-8-27-26(30)18-39-42-27)40-34(24-9-13-43(4)14-10-24)41-35(25)44-15-11-36(12-16-44)20-45(21-36)29(46)6-2/h6-8,17-18,24,28H,2,5,9-16,19-21H2,1,3-4H3,(H,39,42).

What are the key properties of 1-[7-[8-(2,2-difluoroethoxy)-6-ethyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

1-[7-[8-(2,2-difluoroethoxy)-6-ethyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one has a molecular weight of 643.78 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[8-(2,2-difluoroethoxy)-6-ethyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 155244603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).