tert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate

C27H32FN3O5 — CID 137459614

IUPACtert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(COc2cc(-c3ccc(O)c(F)c3)cc3c2cnn3C2CCCCO2)C1
InChIInChI=1S/C27H32FN3O5/c1-27(2,3)36-26(33)30-14-17(15-30)16-35-24-12-19(18-7-8-23(32)21(28)10-18)11-22-20(24)13-29-31(22)25-6-4-5-9-34-25/h7-8,10-13,17,25,32H,4-6,9,14-16H2,1-3H3
InChIKeyGZZJMVHKDASVDM-UHFFFAOYSA-N
MW497.57 g/mol
LogP5.49
Rot. Bonds5

About tert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate

tert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate (PubChem CID 137459614) has the molecular formula C27H32FN3O5 and a molecular weight of 497.57 g/mol. Its IUPAC name is tert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate
PubChem CID137459614
Molecular FormulaC27H32FN3O5
Molecular Weight497.57 g/mol
Exact Mass497.23
IUPAC Nametert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(COc2cc(-c3ccc(O)c(F)c3)cc3c2cnn3C2CCCCO2)C1
InChIInChI=1S/C27H32FN3O5/c1-27(2,3)36-26(33)30-14-17(15-30)16-35-24-12-19(18-7-8-23(32)21(28)10-18)11-22-20(24)13-29-31(22)25-6-4-5-9-34-25/h7-8,10-13,17,25,32H,4-6,9,14-16H2,1-3H3
InChIKeyGZZJMVHKDASVDM-UHFFFAOYSA-N
XLogP5.49
TPSA86.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.57
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate (CID 137459614) is tert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(COc2cc(-c3ccc(O)c(F)c3)cc3c2cnn3C2CCCCO2)C1.
What is the InChIKey of tert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate?
The InChIKey is GZZJMVHKDASVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O5/c1-27(2,3)36-26(33)30-14-17(15-30)16-35-24-12-19(18-7-8-23(32)21(28)10-18)11-22-20(24)13-29-31(22)25-6-4-5-9-34-25/h7-8,10-13,17,25,32H,4-6,9,14-16H2,1-3H3.
What are the key properties of tert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate?
tert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate has a molecular weight of 497.57 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 137459614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).