1-[7-[2-(1-acetylpiperidin-4-yl)-6-ethenyl-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

C37H40F3N7O3 — CID 155244601

IUPAC1-[7-[2-(1-acetylpiperidin-4-yl)-6-ethenyl-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
SMILESC=CC(=O)N1CC2(CCN(c3nc(C4CCN(C(C)=O)CC4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C=C)cc34)CC2)C1
InChIInChI=1S/C37H40F3N7O3/c1-5-24-17-26-32(33(50-21-37(38,39)40)31(24)30-22(3)7-8-28-27(30)18-41-44-28)42-34(25-9-13-45(14-10-25)23(4)48)43-35(26)46-15-11-36(12-16-46)19-47(20-36)29(49)6-2/h5-8,17-18,25H,1-2,9-16,19-21H2,3-4H3,(H,41,44)
InChIKeySFCCPDKCWZSUNG-UHFFFAOYSA-N
MW687.77 g/mol
LogP6.41
Rot. Bonds7

About 1-[7-[2-(1-acetylpiperidin-4-yl)-6-ethenyl-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-acetylpiperidin-4-yl)-6-ethenyl-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 155244601) has the molecular formula C37H40F3N7O3 and a molecular weight of 687.77 g/mol. Its IUPAC name is 1-[7-[2-(1-acetylpiperidin-4-yl)-6-ethenyl-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 Name1-[7-[2-(1-acetylpiperidin-4-yl)-6-ethenyl-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 CID155244601
Molecular FormulaC37H40F3N7O3
Molecular Weight687.77 g/mol
Exact Mass687.31
IUPAC Name1-[7-[2-(1-acetylpiperidin-4-yl)-6-ethenyl-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
SMILESC=CC(=O)N1CC2(CCN(c3nc(C4CCN(C(C)=O)CC4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C=C)cc34)CC2)C1
InChIInChI=1S/C37H40F3N7O3/c1-5-24-17-26-32(33(50-21-37(38,39)40)31(24)30-22(3)7-8-28-27(30)18-41-44-28)42-34(25-9-13-45(14-10-25)23(4)48)43-35(26)46-15-11-36(12-16-46)19-47(20-36)29(49)6-2/h5-8,17-18,25H,1-2,9-16,19-21H2,3-4H3,(H,41,44)
InChIKeySFCCPDKCWZSUNG-UHFFFAOYSA-N
XLogP6.41
TPSA107.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.77
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[7-[2-(1-acetylpiperidin-4-yl)-6-ethenyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[2-(1-acetylpiperidin-4-yl)-6-ethenyl-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-acetylpiperidin-4-yl)-6-ethenyl-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 155244601) is 1-[7-[2-(1-acetylpiperidin-4-yl)-6-ethenyl-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-acetylpiperidin-4-yl)-6-ethenyl-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-acetylpiperidin-4-yl)-6-ethenyl-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(C4CCN(C(C)=O)CC4)nc4c(OCC(F)(F)F)c(-c5c(C)ccc6[nH]ncc56)c(C=C)cc34)CC2)C1.
What is the InChIKey of 1-[7-[2-(1-acetylpiperidin-4-yl)-6-ethenyl-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 SFCCPDKCWZSUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F3N7O3/c1-5-24-17-26-32(33(50-21-37(38,39)40)31(24)30-22(3)7-8-28-27(30)18-41-44-28)42-34(25-9-13-45(14-10-25)23(4)48)43-35(26)46-15-11-36(12-16-46)19-47(20-36)29(49)6-2/h5-8,17-18,25H,1-2,9-16,19-21H2,3-4H3,(H,41,44).
What are the key properties of 1-[7-[2-(1-acetylpiperidin-4-yl)-6-ethenyl-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-acetylpiperidin-4-yl)-6-ethenyl-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 687.77 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[2-(1-acetylpiperidin-4-yl)-6-ethenyl-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 155244601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).