1-[7-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-ethenyl-8-ethoxy-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

C34H41FN6O3 — CID 163482266

About 1-[7-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-ethenyl-8-ethoxy-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

1-[7-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-ethenyl-8-ethoxy-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (PubChem CID 163482266) has the molecular formula C34H41FN6O3 and a molecular weight of 600.74 g/mol. Its IUPAC name is 1-[7-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-ethenyl-8-ethoxy-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[7-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-ethenyl-8-ethoxy-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
• PubChem CID: 163482266
• Molecular Formula: C34H41FN6O3
• Molecular Weight: 600.74 g/mol
• Exact Mass: 600.32
• IUPAC Name: 1-[7-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-ethenyl-8-ethoxy-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2(CCN(c3nc(N4CCC(N(C)C)C4)nc4c(OCC)c(-c5c(O)cccc5F)c(C=C)cc34)CC2)C1
• InChI: InChI=1S/C34H41FN6O3/c1-6-22-18-24-30(31(44-8-3)28(22)29-25(35)10-9-11-26(29)42)36-33(40-15-12-23(19-40)38(4)5)37-32(24)39-16-13-34(14-17-39)20-41(21-34)27(43)7-2/h6-7,9-11,18,23,42H,1-2,8,12-17,19-21H2,3-5H3
• InChIKey: CFOOSNUQMQKSNK-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 85.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.74
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[3-(dimethylamino)pyrrolidin-1-yl]-6-ethenyl-8-ethoxy-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[7-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-ethenyl-8-ethoxy-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one (CID 163482266) is 1-[7-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-ethenyl-8-ethoxy-7-(2-fluoro-6-hydroxyphenyl)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-[3-(dimethylamino)pyrrolidin-1-yl]-6-ethenyl-8-ethoxy-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[7-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-ethenyl-8-ethoxy-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nc(N4CCC(N(C)C)C4)nc4c(OCC)c(-c5c(O)cccc5F)c(C=C)cc34)CC2)C1.

What is the InChIKey of 1-[7-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-ethenyl-8-ethoxy-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

The InChIKey is CFOOSNUQMQKSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FN6O3/c1-6-22-18-24-30(31(44-8-3)28(22)29-25(35)10-9-11-26(29)42)36-33(40-15-12-23(19-40)38(4)5)37-32(24)39-16-13-34(14-17-39)20-41(21-34)27(43)7-2/h6-7,9-11,18,23,42H,1-2,8,12-17,19-21H2,3-5H3.

What are the key properties of 1-[7-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-ethenyl-8-ethoxy-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one?

1-[7-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-ethenyl-8-ethoxy-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one has a molecular weight of 600.74 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-ethenyl-8-ethoxy-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 163482266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).