tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-4-yl]amino]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate

C33H45BN4O7 — CID 167432933

IUPACtert-butyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-4-yl]amino]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(Nc3ccc(B4OC(C)(C)C(C)(C)O4)c4c3C(=O)N(C(=O)OC(C)(C)C)C4)nc2CC1
InChIInChI=1S/C33H45BN4O7/c1-30(2,3)42-28(40)37-17-15-20-11-14-25(35-23(20)16-18-37)36-24-13-12-22(34-44-32(7,8)33(9,10)45-34)21-19-38(27(39)26(21)24)29(41)43-31(4,5)6/h11-14H,15-19H2,1-10H3,(H,35,36)
InChIKeyFSUXCWMNEVUCEG-UHFFFAOYSA-N
MW620.56 g/mol
LogP5.35
Rot. Bonds3

About tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-4-yl]amino]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate

tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-4-yl]amino]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate (PubChem CID 167432933) has the molecular formula C33H45BN4O7 and a molecular weight of 620.56 g/mol. Its IUPAC name is tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-4-yl]amino]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-4-yl]amino]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
PubChem CID167432933
Molecular FormulaC33H45BN4O7
Molecular Weight620.56 g/mol
Exact Mass620.34
IUPAC Nametert-butyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-4-yl]amino]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(Nc3ccc(B4OC(C)(C)C(C)(C)O4)c4c3C(=O)N(C(=O)OC(C)(C)C)C4)nc2CC1
InChIInChI=1S/C33H45BN4O7/c1-30(2,3)42-28(40)37-17-15-20-11-14-25(35-23(20)16-18-37)36-24-13-12-22(34-44-32(7,8)33(9,10)45-34)21-19-38(27(39)26(21)24)29(41)43-31(4,5)6/h11-14H,15-19H2,1-10H3,(H,35,36)
InChIKeyFSUXCWMNEVUCEG-UHFFFAOYSA-N
XLogP5.35
TPSA119.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.56
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-4-yl]amino]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[6-[(dimethylamino)methyl]-5-(oxan-4-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate
CID 156652453
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
tert-butyl 7-chloro-4-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate
CID 164926989
[7-[[6-[(dimethylamino)methyl]-2-pyridinyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-3H-isoindol-4-yl]boronic acid
CID 178156263
tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 53302321
tert-butyl 7-chloro-4-[[5-[2-(1-hydroxyethyl)morpholin-4-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-[2-(1-hydroxyethyl)morpholin-4-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-[2-(1-hydroxyethyl)morpholin-4-yl]-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate;7-fluoro-3-iodoimidazo[1,2-a]pyridine
CID 159049271
tert-butyl 3-oxo-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 171482295
tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 172908159
tert-butyl 4-amino-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-chloro-4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;bis(tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate);tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-[(3S)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-4-[[5-[(3R)-3-hydroxyoxolan-3-yl]-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(3-hydroxyoxolan-3-yl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate;3-(6-chloro-3-pyridinyl)oxolan-3-ol;7-fluoro-3-iodoimidazo[1,2-a]pyridine
CID 158168365
tert-butyl 2-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 58006403
tert-butyl 2-(piperidine-1-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 58006386
tert-butyl 2-(1,1-difluoroethylsulfonyloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 89260936

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-4-yl]amino]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate?
The IUPAC name of tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-4-yl]amino]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate (CID 167432933) is tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-4-yl]amino]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-4-yl]amino]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-4-yl]amino]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(Nc3ccc(B4OC(C)(C)C(C)(C)O4)c4c3C(=O)N(C(=O)OC(C)(C)C)C4)nc2CC1.
What is the InChIKey of tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-4-yl]amino]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate?
The InChIKey is FSUXCWMNEVUCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45BN4O7/c1-30(2,3)42-28(40)37-17-15-20-11-14-25(35-23(20)16-18-37)36-24-13-12-22(34-44-32(7,8)33(9,10)45-34)21-19-38(27(39)26(21)24)29(41)43-31(4,5)6/h11-14H,15-19H2,1-10H3,(H,35,36).
What are the key properties of tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-4-yl]amino]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate?
tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-4-yl]amino]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate has a molecular weight of 620.56 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindol-4-yl]amino]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate is sourced from PubChem (CID 167432933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).