tert-butyl 7-[2-(1,1-dioxothian-4-yl)oxy-6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C37H43F3N6O6S — CID 139520777

IUPACtert-butyl 7-[2-(1,1-dioxothian-4-yl)oxy-6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESC=Cc1cc2c(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)nc(OC3CCS(=O)(=O)CC3)nc2c(OCC(F)(F)F)c1-c1c(C)ccc2[nH]ncc12
InChIInChI=1S/C37H43F3N6O6S/c1-6-23-17-25-30(31(50-21-37(38,39)40)29(23)28-22(2)7-8-27-26(28)18-41-44-27)42-33(51-24-9-15-53(48,49)16-10-24)43-32(25)45-13-11-36(12-14-45)19-46(20-36)34(47)52-35(3,4)5/h6-8,17-18,24H,1,9-16,19-21H2,2-5H3,(H,41,44)
InChIKeyIHOFHBNATRPWEO-UHFFFAOYSA-N
MW756.85 g/mol
LogP6.86
Rot. Bonds7

About tert-butyl 7-[2-(1,1-dioxothian-4-yl)oxy-6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[2-(1,1-dioxothian-4-yl)oxy-6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 139520777) has the molecular formula C37H43F3N6O6S and a molecular weight of 756.85 g/mol. Its IUPAC name is tert-butyl 7-[2-(1,1-dioxothian-4-yl)oxy-6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[2-(1,1-dioxothian-4-yl)oxy-6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID139520777
Molecular FormulaC37H43F3N6O6S
Molecular Weight756.85 g/mol
Exact Mass756.29
IUPAC Nametert-butyl 7-[2-(1,1-dioxothian-4-yl)oxy-6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESC=Cc1cc2c(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)nc(OC3CCS(=O)(=O)CC3)nc2c(OCC(F)(F)F)c1-c1c(C)ccc2[nH]ncc12
InChIInChI=1S/C37H43F3N6O6S/c1-6-23-17-25-30(31(50-21-37(38,39)40)29(23)28-22(2)7-8-27-26(28)18-41-44-27)42-33(51-24-9-15-53(48,49)16-10-24)43-32(25)45-13-11-36(12-14-45)19-46(20-36)34(47)52-35(3,4)5/h6-8,17-18,24H,1,9-16,19-21H2,2-5H3,(H,41,44)
InChIKeyIHOFHBNATRPWEO-UHFFFAOYSA-N
XLogP6.86
TPSA139.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.85
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 7-[2-(1,1-dioxothian-4-yl)oxy-6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-(1,1-dioxothian-4-yl)oxy-6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-[2-(1,1-dioxothian-4-yl)oxy-6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 139520777) is tert-butyl 7-[2-(1,1-dioxothian-4-yl)oxy-6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[2-(1,1-dioxothian-4-yl)oxy-6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[2-(1,1-dioxothian-4-yl)oxy-6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is C=Cc1cc2c(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)nc(OC3CCS(=O)(=O)CC3)nc2c(OCC(F)(F)F)c1-c1c(C)ccc2[nH]ncc12.
What is the InChIKey of tert-butyl 7-[2-(1,1-dioxothian-4-yl)oxy-6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is IHOFHBNATRPWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43F3N6O6S/c1-6-23-17-25-30(31(50-21-37(38,39)40)29(23)28-22(2)7-8-27-26(28)18-41-44-27)42-33(51-24-9-15-53(48,49)16-10-24)43-32(25)45-13-11-36(12-14-45)19-46(20-36)34(47)52-35(3,4)5/h6-8,17-18,24H,1,9-16,19-21H2,2-5H3,(H,41,44).
What are the key properties of tert-butyl 7-[2-(1,1-dioxothian-4-yl)oxy-6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-[2-(1,1-dioxothian-4-yl)oxy-6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 756.85 g/mol, XLogP of 6.86, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-(1,1-dioxothian-4-yl)oxy-6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 139520777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).