tert-butyl 3-[[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate

C36H42FN3O5 — CID 162517306

IUPACtert-butyl 3-[[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate
SMILESCCc1cc(OCc2ccccc2)c(F)cc1-c1cc(OCC2CN(C(=O)OC(C)(C)C)C2)c2cnn(C3CCCCO3)c2c1
InChIInChI=1S/C36H42FN3O5/c1-5-26-16-33(44-22-24-11-7-6-8-12-24)30(37)18-28(26)27-15-31-29(19-38-40(31)34-13-9-10-14-42-34)32(17-27)43-23-25-20-39(21-25)35(41)45-36(2,3)4/h6-8,11-12,15-19,25,34H,5,9-10,13-14,20-23H2,1-4H3
InChIKeySBKNTYUPUDODDL-UHFFFAOYSA-N
MW615.75 g/mol
LogP7.93
Rot. Bonds9

About tert-butyl 3-[[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate

tert-butyl 3-[[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate (PubChem CID 162517306) has the molecular formula C36H42FN3O5 and a molecular weight of 615.75 g/mol. Its IUPAC name is tert-butyl 3-[[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate
PubChem CID162517306
Molecular FormulaC36H42FN3O5
Molecular Weight615.75 g/mol
Exact Mass615.31
IUPAC Nametert-butyl 3-[[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate
SMILESCCc1cc(OCc2ccccc2)c(F)cc1-c1cc(OCC2CN(C(=O)OC(C)(C)C)C2)c2cnn(C3CCCCO3)c2c1
InChIInChI=1S/C36H42FN3O5/c1-5-26-16-33(44-22-24-11-7-6-8-12-24)30(37)18-28(26)27-15-31-29(19-38-40(31)34-13-9-10-14-42-34)32(17-27)43-23-25-20-39(21-25)35(41)45-36(2,3)4/h6-8,11-12,15-19,25,34H,5,9-10,13-14,20-23H2,1-4H3
InChIKeySBKNTYUPUDODDL-UHFFFAOYSA-N
XLogP7.93
TPSA75.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.75
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate (CID 162517306) is tert-butyl 3-[[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate is CCc1cc(OCc2ccccc2)c(F)cc1-c1cc(OCC2CN(C(=O)OC(C)(C)C)C2)c2cnn(C3CCCCO3)c2c1.
What is the InChIKey of tert-butyl 3-[[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate?
The InChIKey is SBKNTYUPUDODDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42FN3O5/c1-5-26-16-33(44-22-24-11-7-6-8-12-24)30(37)18-28(26)27-15-31-29(19-38-40(31)34-13-9-10-14-42-34)32(17-27)43-23-25-20-39(21-25)35(41)45-36(2,3)4/h6-8,11-12,15-19,25,34H,5,9-10,13-14,20-23H2,1-4H3.
What are the key properties of tert-butyl 3-[[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate?
tert-butyl 3-[[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate has a molecular weight of 615.75 g/mol, XLogP of 7.93, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 162517306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).