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

C49H57F2N5O7 — CID 159084544

IUPAC4-[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
SMILESCC(C)(C)OC(=O)N1CC(C(C)(C)Oc2cc(-c3ccc(O)c(F)c3)cc3c2cnn3C2CCCCO2)C1.CC(C)(Oc1cc(-c2ccc(O)c(F)c2)cc2c1C=NC2)C1CNC1
InChIInChI=1S/C29H36FN3O5.C20H21FN2O2/c1-28(2,3)38-27(35)32-16-20(17-32)29(4,5)37-25-14-19(18-9-10-24(34)22(30)12-18)13-23-21(25)15-31-33(23)26-8-6-7-11-36-26;1-20(2,15-9-23-10-15)25-19-7-13(5-14-8-22-11-16(14)19)12-3-4-18(24)17(21)6-12/h9-10,12-15,20,26,34H,6-8,11,16-17H2,1-5H3;3-7,11,15,23-24H,8-10H2,1-2H3
InChIKeyKBGZJTRHXBSPMM-UHFFFAOYSA-N
MW866.02 g/mol
LogP9.78
Rot. Bonds9

About 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

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 (PubChem CID 159084544) has the molecular formula C49H57F2N5O7 and a molecular weight of 866.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID159084544
Molecular FormulaC49H57F2N5O7
Molecular Weight866.02 g/mol
Exact Mass865.42
IUPAC Name4-[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
SMILESCC(C)(C)OC(=O)N1CC(C(C)(C)Oc2cc(-c3ccc(O)c(F)c3)cc3c2cnn3C2CCCCO2)C1.CC(C)(Oc1cc(-c2ccc(O)c(F)c2)cc2c1C=NC2)C1CNC1
InChIInChI=1S/C29H36FN3O5.C20H21FN2O2/c1-28(2,3)38-27(35)32-16-20(17-32)29(4,5)37-25-14-19(18-9-10-24(34)22(30)12-18)13-23-21(25)15-31-33(23)26-8-6-7-11-36-26;1-20(2,15-9-23-10-15)25-19-7-13(5-14-8-22-11-16(14)19)12-3-4-18(24)17(21)6-12/h9-10,12-15,20,26,34H,6-8,11,16-17H2,1-5H3;3-7,11,15,23-24H,8-10H2,1-2H3
InChIKeyKBGZJTRHXBSPMM-UHFFFAOYSA-N
XLogP9.78
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.02
LogP ≤ 59.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CC(C(C)(C)Oc2cc(-c3ccc(O)c(F)c3)cc3c2cnn3C2CCCCO2)C1.CC(C)(Oc1cc(-c2ccc(O)c(F)c2)cc2c1C=NC2)C1CNC1.
What is the InChIKey of 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?
The InChIKey is KBGZJTRHXBSPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN3O5.C20H21FN2O2/c1-28(2,3)38-27(35)32-16-20(17-32)29(4,5)37-25-14-19(18-9-10-24(34)22(30)12-18)13-23-21(25)15-31-33(23)26-8-6-7-11-36-26;1-20(2,15-9-23-10-15)25-19-7-13(5-14-8-22-11-16(14)19)12-3-4-18(24)17(21)6-12/h9-10,12-15,20,26,34H,6-8,11,16-17H2,1-5H3;3-7,11,15,23-24H,8-10H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 866.02 g/mol, XLogP of 9.78, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159084544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).