tert-butyl 4-[[6-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate

C36H49BF2N4O8 — CID 156660983

IUPACtert-butyl 4-[[6-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N(Cc1nc(Nc2ccc(B3OC(C)(C)C(C)(C)O3)c3c2C(=O)N(C(=O)OC(C)(C)C)C3)ccc1C1CCOC1)CC(F)F
InChIInChI=1S/C36H49BF2N4O8/c1-33(2,3)48-31(45)42(19-27(38)39)18-26-22(21-15-16-47-20-21)11-14-28(41-26)40-25-13-12-24(37-50-35(7,8)36(9,10)51-37)23-17-43(30(44)29(23)25)32(46)49-34(4,5)6/h11-14,21,27H,15-20H2,1-10H3,(H,40,41)
InChIKeyCZXCQULSYNPWFA-UHFFFAOYSA-N
MW714.62 g/mol
LogP6.52
Rot. Bonds8

About tert-butyl 4-[[6-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate

tert-butyl 4-[[6-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate (PubChem CID 156660983) has the molecular formula C36H49BF2N4O8 and a molecular weight of 714.62 g/mol. Its IUPAC name is tert-butyl 4-[[6-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate
PubChem CID156660983
Molecular FormulaC36H49BF2N4O8
Molecular Weight714.62 g/mol
Exact Mass714.36
IUPAC Nametert-butyl 4-[[6-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N(Cc1nc(Nc2ccc(B3OC(C)(C)C(C)(C)O3)c3c2C(=O)N(C(=O)OC(C)(C)C)C3)ccc1C1CCOC1)CC(F)F
InChIInChI=1S/C36H49BF2N4O8/c1-33(2,3)48-31(45)42(19-27(38)39)18-26-22(21-15-16-47-20-21)11-14-28(41-26)40-25-13-12-24(37-50-35(7,8)36(9,10)51-37)23-17-43(30(44)29(23)25)32(46)49-34(4,5)6/h11-14,21,27H,15-20H2,1-10H3,(H,40,41)
InChIKeyCZXCQULSYNPWFA-UHFFFAOYSA-N
XLogP6.52
TPSA128.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.62
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[6-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate?
The IUPAC name of tert-butyl 4-[[6-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate (CID 156660983) is tert-butyl 4-[[6-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate is CC(C)(C)OC(=O)N(Cc1nc(Nc2ccc(B3OC(C)(C)C(C)(C)O3)c3c2C(=O)N(C(=O)OC(C)(C)C)C3)ccc1C1CCOC1)CC(F)F.
What is the InChIKey of tert-butyl 4-[[6-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate?
The InChIKey is CZXCQULSYNPWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49BF2N4O8/c1-33(2,3)48-31(45)42(19-27(38)39)18-26-22(21-15-16-47-20-21)11-14-28(41-26)40-25-13-12-24(37-50-35(7,8)36(9,10)51-37)23-17-43(30(44)29(23)25)32(46)49-34(4,5)6/h11-14,21,27H,15-20H2,1-10H3,(H,40,41).
What are the key properties of tert-butyl 4-[[6-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate?
tert-butyl 4-[[6-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate has a molecular weight of 714.62 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-[[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-(oxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate is sourced from PubChem (CID 156660983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).