4-[7-(azetidin-3-ylmethoxy)-3H-isoindol-5-yl]-2-fluorophenol;tert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate

C45H49F2N5O7 — CID 157341296

IUPAC4-[7-(azetidin-3-ylmethoxy)-3H-isoindol-5-yl]-2-fluorophenol;tert-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.Oc1ccc(-c2cc3c(c(OCC4CNC4)c2)C=NC3)cc1F
InChIInChI=1S/C27H32FN3O5.C18H17FN2O2/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;19-16-4-12(1-2-17(16)22)13-3-14-8-21-9-15(14)18(5-13)23-10-11-6-20-7-11/h7-8,10-13,17,25,32H,4-6,9,14-16H2,1-3H3;1-5,9,11,20,22H,6-8,10H2
InChIKeyBGKUJVKIKTWZDS-UHFFFAOYSA-N
MW809.91 g/mol
LogP8.22
Rot. Bonds9

About 4-[7-(azetidin-3-ylmethoxy)-3H-isoindol-5-yl]-2-fluorophenol;tert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate

4-[7-(azetidin-3-ylmethoxy)-3H-isoindol-5-yl]-2-fluorophenol;tert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate (PubChem CID 157341296) has the molecular formula C45H49F2N5O7 and a molecular weight of 809.91 g/mol. Its IUPAC name is 4-[7-(azetidin-3-ylmethoxy)-3H-isoindol-5-yl]-2-fluorophenol;tert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Name4-[7-(azetidin-3-ylmethoxy)-3H-isoindol-5-yl]-2-fluorophenol;tert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate
PubChem CID157341296
Molecular FormulaC45H49F2N5O7
Molecular Weight809.91 g/mol
Exact Mass809.36
IUPAC Name4-[7-(azetidin-3-ylmethoxy)-3H-isoindol-5-yl]-2-fluorophenol;tert-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.Oc1ccc(-c2cc3c(c(OCC4CNC4)c2)C=NC3)cc1F
InChIInChI=1S/C27H32FN3O5.C18H17FN2O2/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;19-16-4-12(1-2-17(16)22)13-3-14-8-21-9-15(14)18(5-13)23-10-11-6-20-7-11/h7-8,10-13,17,25,32H,4-6,9,14-16H2,1-3H3;1-5,9,11,20,22H,6-8,10H2
InChIKeyBGKUJVKIKTWZDS-UHFFFAOYSA-N
XLogP8.22
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.91
LogP ≤ 58.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-[7-(azetidin-3-ylmethoxy)-3H-isoindol-5-yl]-2-fluorophenol;tert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate
CID 134453462
tert-butyl 3-[4-[(6S,8R)-7-(2,2-difluoropropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate
CID 134453511
tert-butyl 3-[3-ethoxy-4-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylate
CID 134453517
tert-butyl 3-[4-[(6S,8R)-7-(2,2-difluoroethyl)-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate
CID 134453521
tert-butyl 3-[4-[7-[(1-fluorocyclopropyl)methyl]-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate
CID 134477438
tert-butyl 3-[4-[(8R)-7-(2,2-difluoropropyl)-8-methyl-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate
CID 134477482
tert-butyl 3-[3-ethoxy-4-[7-[(1-fluorocyclopropyl)methyl]-3-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,5-f]isoquinolin-6-yl]anilino]azetidine-1-carboxylate
CID 134477488
tert-butyl 3-[4-[7-(2,2-difluoroethyl)-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-3-methoxyanilino]azetidine-1-carboxylate
CID 134477633
Tert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate
CID 137459614
Tert-butyl 3-cyano-3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate
CID 137459656
3-[[6-(3-Fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-3-carbonitrile
CID 137471115
Tert-butyl 3-[2-[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate
CID 137471163

Frequently Asked Questions

What is the IUPAC name of 4-[7-(azetidin-3-ylmethoxy)-3H-isoindol-5-yl]-2-fluorophenol;tert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate?
The IUPAC name of 4-[7-(azetidin-3-ylmethoxy)-3H-isoindol-5-yl]-2-fluorophenol;tert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate (CID 157341296) is 4-[7-(azetidin-3-ylmethoxy)-3H-isoindol-5-yl]-2-fluorophenol;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 4-[7-(azetidin-3-ylmethoxy)-3H-isoindol-5-yl]-2-fluorophenol;tert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate?
The canonical SMILES for 4-[7-(azetidin-3-ylmethoxy)-3H-isoindol-5-yl]-2-fluorophenol;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.Oc1ccc(-c2cc3c(c(OCC4CNC4)c2)C=NC3)cc1F.
What is the InChIKey of 4-[7-(azetidin-3-ylmethoxy)-3H-isoindol-5-yl]-2-fluorophenol;tert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate?
The InChIKey is BGKUJVKIKTWZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O5.C18H17FN2O2/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;19-16-4-12(1-2-17(16)22)13-3-14-8-21-9-15(14)18(5-13)23-10-11-6-20-7-11/h7-8,10-13,17,25,32H,4-6,9,14-16H2,1-3H3;1-5,9,11,20,22H,6-8,10H2.
What are the key properties of 4-[7-(azetidin-3-ylmethoxy)-3H-isoindol-5-yl]-2-fluorophenol;tert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate?
4-[7-(azetidin-3-ylmethoxy)-3H-isoindol-5-yl]-2-fluorophenol;tert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate has a molecular weight of 809.91 g/mol, XLogP of 8.22, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(azetidin-3-ylmethoxy)-3H-isoindol-5-yl]-2-fluorophenol;tert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 157341296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).