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

C91H116Br3F2N11O12 — CID 159457091

IUPAC4-[7-(azetidin-3-ylmethoxy)-3H-isoindol-5-yl]phenol;6-bromo-4-fluoro-1H-isoindole;6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;methane
SMILESC.C.C.C.C.CC(C)(C)OC(=O)N1CC(COc2cc(-c3ccc(O)cc3)cc3c2cnn3C2CCCCO2)C1.CC(C)(C)OC(=O)N1CC(COc2cc(Br)cc3c2cnn3C2CCCCO2)C1.Fc1cc(Br)cc2c1C=NC2.Fc1cc(Br)cc2c1cnn2C1CCCCO1.Oc1ccc(-c2cc3c(c(OCC4CNC4)c2)C=NC3)cc1
InChIInChI=1S/C27H33N3O5.C21H28BrN3O4.C18H18N2O2.C12H12BrFN2O.C8H5BrFN.5CH4/c1-27(2,3)35-26(32)29-15-18(16-29)17-34-24-13-20(19-7-9-21(31)10-8-19)12-23-22(24)14-28-30(23)25-6-4-5-11-33-25;1-21(2,3)29-20(26)24-11-14(12-24)13-28-18-9-15(22)8-17-16(18)10-23-25(17)19-6-4-5-7-27-19;21-16-3-1-13(2-4-16)14-5-15-9-20-10-17(15)18(6-14)22-11-12-7-19-8-12;13-8-5-10(14)9-7-15-16(11(9)6-8)12-3-1-2-4-17-12;9-6-1-5-3-11-4-7(5)8(10)2-6;;;;;/h7-10,12-14,18,25,31H,4-6,11,15-17H2,1-3H3;8-10,14,19H,4-7,11-13H2,1-3H3;1-6,10,12,19,21H,7-9,11H2;5-7,12H,1-4H2;1-2,4H,3H2;5*1H4
InChIKeyLUCPSTZHIALFLP-UHFFFAOYSA-N
MW1833.70 g/mol
LogP22.03
Rot. Bonds14

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

4-[7-(azetidin-3-ylmethoxy)-3H-isoindol-5-yl]phenol;6-bromo-4-fluoro-1H-isoindole;6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;methane (PubChem CID 159457091) has the molecular formula C91H116Br3F2N11O12 and a molecular weight of 1833.70 g/mol. Its IUPAC name is 4-[7-(azetidin-3-ylmethoxy)-3H-isoindol-5-yl]phenol;6-bromo-4-fluoro-1H-isoindole;6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;methane.

Molecular Properties

Compound Name4-[7-(azetidin-3-ylmethoxy)-3H-isoindol-5-yl]phenol;6-bromo-4-fluoro-1H-isoindole;6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;methane
PubChem CID159457091
Molecular FormulaC91H116Br3F2N11O12
Molecular Weight1833.70 g/mol
Exact Mass1829.63
IUPAC Name4-[7-(azetidin-3-ylmethoxy)-3H-isoindol-5-yl]phenol;6-bromo-4-fluoro-1H-isoindole;6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;methane
SMILESC.C.C.C.C.CC(C)(C)OC(=O)N1CC(COc2cc(-c3ccc(O)cc3)cc3c2cnn3C2CCCCO2)C1.CC(C)(C)OC(=O)N1CC(COc2cc(Br)cc3c2cnn3C2CCCCO2)C1.Fc1cc(Br)cc2c1C=NC2.Fc1cc(Br)cc2c1cnn2C1CCCCO1.Oc1ccc(-c2cc3c(c(OCC4CNC4)c2)C=NC3)cc1
InChIInChI=1S/C27H33N3O5.C21H28BrN3O4.C18H18N2O2.C12H12BrFN2O.C8H5BrFN.5CH4/c1-27(2,3)35-26(32)29-15-18(16-29)17-34-24-13-20(19-7-9-21(31)10-8-19)12-23-22(24)14-28-30(23)25-6-4-5-11-33-25;1-21(2,3)29-20(26)24-11-14(12-24)13-28-18-9-15(22)8-17-16(18)10-23-25(17)19-6-4-5-7-27-19;21-16-3-1-13(2-4-16)14-5-15-9-20-10-17(15)18(6-14)22-11-12-7-19-8-12;13-8-5-10(14)9-7-15-16(11(9)6-8)12-3-1-2-4-17-12;9-6-1-5-3-11-4-7(5)8(10)2-6;;;;;/h7-10,12-14,18,25,31H,4-6,11,15-17H2,1-3H3;8-10,14,19H,4-7,11-13H2,1-3H3;1-6,10,12,19,21H,7-9,11H2;5-7,12H,1-4H2;1-2,4H,3H2;5*1H4
InChIKeyLUCPSTZHIALFLP-UHFFFAOYSA-N
XLogP22.03
TPSA245.13 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001833.70
LogP ≤ 522.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

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

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Related Compounds

Tert-butyl 3-[[6-bromo-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;(3-fluoro-4-hydroxyphenyl)boronic acid
CID 157197780
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
Tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]-3-cyanoazetidine-1-carboxylate;tert-butyl 3-cyano-3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;(3-fluoro-4-hydroxyphenyl)boronic acid
CID 157918685
4-[7-(azetidin-3-ylmethoxy)-3H-isoindol-5-yl]phenol;6-bromo-4-fluoro-1H-isoindole;6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;(E)-4-(dimethylamino)-1-[3-[[6-(4-hydroxyphenyl)-1H-isoindol-4-yl]oxymethyl]azetidin-1-yl]but-2-en-1-one
CID 157959329
tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;(4-hydroxyphenyl)boronic acid
CID 158216840
4-[7-[2-(azetidin-3-yl)propan-2-yloxy]-3H-isoindol-5-yl]-2-fluorophenol;tert-butyl 3-[2-[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate
CID 159084544
tert-butyl 3-cyano-3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;3-[[6-(3-fluoro-4-hydroxyphenyl)-1H-isoindol-4-yl]oxymethyl]azetidine-3-carbonitrile
CID 159250683
tert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;4-[7-[[(3S)-pyrrolidin-3-yl]methoxy]-3H-isoindol-5-yl]phenol;hydrochloride
CID 159375037
6-Bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[2-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;tert-butyl 3-(2-hydroxypropan-2-yl)azetidine-1-carboxylate
CID 159418604
6-Bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate
CID 159549625
4-[7-(azetidin-3-ylmethoxy)-3H-isoindol-5-yl]phenol;6-bromo-4-fluoro-1H-isoindole;6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate
CID 159771297
Tert-butyl 3-[2-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;tert-butyl 3-[2-[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;(3-fluoro-4-hydroxyphenyl)boronic acid
CID 159911507

Frequently Asked Questions

What is the IUPAC name of 4-[7-(azetidin-3-ylmethoxy)-3H-isoindol-5-yl]phenol;6-bromo-4-fluoro-1H-isoindole;6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;methane?
The IUPAC name of 4-[7-(azetidin-3-ylmethoxy)-3H-isoindol-5-yl]phenol;6-bromo-4-fluoro-1H-isoindole;6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;methane (CID 159457091) is 4-[7-(azetidin-3-ylmethoxy)-3H-isoindol-5-yl]phenol;6-bromo-4-fluoro-1H-isoindole;6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;methane.
What is the SMILES notation for 4-[7-(azetidin-3-ylmethoxy)-3H-isoindol-5-yl]phenol;6-bromo-4-fluoro-1H-isoindole;6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;methane?
The canonical SMILES for 4-[7-(azetidin-3-ylmethoxy)-3H-isoindol-5-yl]phenol;6-bromo-4-fluoro-1H-isoindole;6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;methane is C.C.C.C.C.CC(C)(C)OC(=O)N1CC(COc2cc(-c3ccc(O)cc3)cc3c2cnn3C2CCCCO2)C1.CC(C)(C)OC(=O)N1CC(COc2cc(Br)cc3c2cnn3C2CCCCO2)C1.Fc1cc(Br)cc2c1C=NC2.Fc1cc(Br)cc2c1cnn2C1CCCCO1.Oc1ccc(-c2cc3c(c(OCC4CNC4)c2)C=NC3)cc1.
What is the InChIKey of 4-[7-(azetidin-3-ylmethoxy)-3H-isoindol-5-yl]phenol;6-bromo-4-fluoro-1H-isoindole;6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;methane?
The InChIKey is LUCPSTZHIALFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5.C21H28BrN3O4.C18H18N2O2.C12H12BrFN2O.C8H5BrFN.5CH4/c1-27(2,3)35-26(32)29-15-18(16-29)17-34-24-13-20(19-7-9-21(31)10-8-19)12-23-22(24)14-28-30(23)25-6-4-5-11-33-25;1-21(2,3)29-20(26)24-11-14(12-24)13-28-18-9-15(22)8-17-16(18)10-23-25(17)19-6-4-5-7-27-19;21-16-3-1-13(2-4-16)14-5-15-9-20-10-17(15)18(6-14)22-11-12-7-19-8-12;13-8-5-10(14)9-7-15-16(11(9)6-8)12-3-1-2-4-17-12;9-6-1-5-3-11-4-7(5)8(10)2-6;;;;;/h7-10,12-14,18,25,31H,4-6,11,15-17H2,1-3H3;8-10,14,19H,4-7,11-13H2,1-3H3;1-6,10,12,19,21H,7-9,11H2;5-7,12H,1-4H2;1-2,4H,3H2;5*1H4.
What are the key properties of 4-[7-(azetidin-3-ylmethoxy)-3H-isoindol-5-yl]phenol;6-bromo-4-fluoro-1H-isoindole;6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;methane?
4-[7-(azetidin-3-ylmethoxy)-3H-isoindol-5-yl]phenol;6-bromo-4-fluoro-1H-isoindole;6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;methane has a molecular weight of 1833.70 g/mol, XLogP of 22.03, 14 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(azetidin-3-ylmethoxy)-3H-isoindol-5-yl]phenol;6-bromo-4-fluoro-1H-isoindole;6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;methane is sourced from PubChem (CID 159457091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).