4-(7-azaspiro[3.5]nonan-7-yl)-6-ethenyl-7-(7-fluoro-5-methyl-1H-indazol-4-yl)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazoline

C36H42F4N6O3 — CID 160661548

IUPAC4-(7-azaspiro[3.5]nonan-7-yl)-6-ethenyl-7-(7-fluoro-5-methyl-1H-indazol-4-yl)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazoline
SMILESC=Cc1cc2c(N3CCC4(CCC4)CC3)nc(OC3CCN(CCOC)CC3)nc2c(OCC(F)(F)F)c1-c1c(C)cc(F)c2[nH]ncc12
InChIInChI=1S/C36H42F4N6O3/c1-4-23-19-25-31(32(48-21-36(38,39)40)29(23)28-22(2)18-27(37)30-26(28)20-41-44-30)42-34(49-24-6-12-45(13-7-24)16-17-47-3)43-33(25)46-14-10-35(11-15-46)8-5-9-35/h4,18-20,24H,1,5-17,21H2,2-3H3,(H,41,44)
InChIKeyRLSUDLFRQXWBSU-UHFFFAOYSA-N
MW682.76 g/mol
LogP7.46
Rot. Bonds10

About 4-(7-azaspiro[3.5]nonan-7-yl)-6-ethenyl-7-(7-fluoro-5-methyl-1H-indazol-4-yl)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazoline

4-(7-azaspiro[3.5]nonan-7-yl)-6-ethenyl-7-(7-fluoro-5-methyl-1H-indazol-4-yl)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazoline (PubChem CID 160661548) has the molecular formula C36H42F4N6O3 and a molecular weight of 682.76 g/mol. Its IUPAC name is 4-(7-azaspiro[3.5]nonan-7-yl)-6-ethenyl-7-(7-fluoro-5-methyl-1H-indazol-4-yl)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazoline.

Molecular Properties

Compound Name4-(7-azaspiro[3.5]nonan-7-yl)-6-ethenyl-7-(7-fluoro-5-methyl-1H-indazol-4-yl)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazoline
PubChem CID160661548
Molecular FormulaC36H42F4N6O3
Molecular Weight682.76 g/mol
Exact Mass682.33
IUPAC Name4-(7-azaspiro[3.5]nonan-7-yl)-6-ethenyl-7-(7-fluoro-5-methyl-1H-indazol-4-yl)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazoline
SMILESC=Cc1cc2c(N3CCC4(CCC4)CC3)nc(OC3CCN(CCOC)CC3)nc2c(OCC(F)(F)F)c1-c1c(C)cc(F)c2[nH]ncc12
InChIInChI=1S/C36H42F4N6O3/c1-4-23-19-25-31(32(48-21-36(38,39)40)29(23)28-22(2)18-27(37)30-26(28)20-41-44-30)42-34(49-24-6-12-45(13-7-24)16-17-47-3)43-33(25)46-14-10-35(11-15-46)8-5-9-35/h4,18-20,24H,1,5-17,21H2,2-3H3,(H,41,44)
InChIKeyRLSUDLFRQXWBSU-UHFFFAOYSA-N
XLogP7.46
TPSA88.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.76
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(7-azaspiro[3.5]nonan-7-yl)-6-ethenyl-7-(7-fluoro-5-methyl-1H-indazol-4-yl)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazoline?
The IUPAC name of 4-(7-azaspiro[3.5]nonan-7-yl)-6-ethenyl-7-(7-fluoro-5-methyl-1H-indazol-4-yl)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazoline (CID 160661548) is 4-(7-azaspiro[3.5]nonan-7-yl)-6-ethenyl-7-(7-fluoro-5-methyl-1H-indazol-4-yl)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazoline.
What is the SMILES notation for 4-(7-azaspiro[3.5]nonan-7-yl)-6-ethenyl-7-(7-fluoro-5-methyl-1H-indazol-4-yl)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazoline?
The canonical SMILES for 4-(7-azaspiro[3.5]nonan-7-yl)-6-ethenyl-7-(7-fluoro-5-methyl-1H-indazol-4-yl)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazoline is C=Cc1cc2c(N3CCC4(CCC4)CC3)nc(OC3CCN(CCOC)CC3)nc2c(OCC(F)(F)F)c1-c1c(C)cc(F)c2[nH]ncc12.
What is the InChIKey of 4-(7-azaspiro[3.5]nonan-7-yl)-6-ethenyl-7-(7-fluoro-5-methyl-1H-indazol-4-yl)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazoline?
The InChIKey is RLSUDLFRQXWBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F4N6O3/c1-4-23-19-25-31(32(48-21-36(38,39)40)29(23)28-22(2)18-27(37)30-26(28)20-41-44-30)42-34(49-24-6-12-45(13-7-24)16-17-47-3)43-33(25)46-14-10-35(11-15-46)8-5-9-35/h4,18-20,24H,1,5-17,21H2,2-3H3,(H,41,44).
What are the key properties of 4-(7-azaspiro[3.5]nonan-7-yl)-6-ethenyl-7-(7-fluoro-5-methyl-1H-indazol-4-yl)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazoline?
4-(7-azaspiro[3.5]nonan-7-yl)-6-ethenyl-7-(7-fluoro-5-methyl-1H-indazol-4-yl)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazoline has a molecular weight of 682.76 g/mol, XLogP of 7.46, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-azaspiro[3.5]nonan-7-yl)-6-ethenyl-7-(7-fluoro-5-methyl-1H-indazol-4-yl)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazoline is sourced from PubChem (CID 160661548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).