tert-butyl (4S)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-8-[1-(trideuteriomethyl)pyrazol-4-yl]-4H-[1,2]oxazolo[5,4-d][2]benzazepine-5-carboxylate

C27H32N4O6 — CID 118093353

IUPACtert-butyl (4S)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-8-[1-(trideuteriomethyl)pyrazol-4-yl]-4H-[1,2]oxazolo[5,4-d][2]benzazepine-5-carboxylate
SMILES[2H]C([2H])([2H])n1cc(-c2ccc3c(c2)C(=O)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)OC(C)(C)C)c2onc(C)c2-3)cn1
InChIInChI=1S/C27H32N4O6/c1-15-22-18-10-9-16(17-13-28-30(8)14-17)11-19(18)24(33)31(25(34)36-27(5,6)7)20(23(22)37-29-15)12-21(32)35-26(2,3)4/h9-11,13-14,20H,12H2,1-8H3/t20-/m0/s1/i8D3
InChIKeyPHJYLCGFEFYWSG-ZFHMSNDBSA-N
MW511.59 g/mol
LogP5.21
Rot. Bonds4

About tert-butyl (4S)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-8-[1-(trideuteriomethyl)pyrazol-4-yl]-4H-[1,2]oxazolo[5,4-d][2]benzazepine-5-carboxylate

tert-butyl (4S)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-8-[1-(trideuteriomethyl)pyrazol-4-yl]-4H-[1,2]oxazolo[5,4-d][2]benzazepine-5-carboxylate (PubChem CID 118093353) has the molecular formula C27H32N4O6 and a molecular weight of 511.59 g/mol. Its IUPAC name is tert-butyl (4S)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-8-[1-(trideuteriomethyl)pyrazol-4-yl]-4H-[1,2]oxazolo[5,4-d][2]benzazepine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-8-[1-(trideuteriomethyl)pyrazol-4-yl]-4H-[1,2]oxazolo[5,4-d][2]benzazepine-5-carboxylate
PubChem CID118093353
Molecular FormulaC27H32N4O6
Molecular Weight511.59 g/mol
Exact Mass511.25
IUPAC Nametert-butyl (4S)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-8-[1-(trideuteriomethyl)pyrazol-4-yl]-4H-[1,2]oxazolo[5,4-d][2]benzazepine-5-carboxylate
SMILES[2H]C([2H])([2H])n1cc(-c2ccc3c(c2)C(=O)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)OC(C)(C)C)c2onc(C)c2-3)cn1
InChIInChI=1S/C27H32N4O6/c1-15-22-18-10-9-16(17-13-28-30(8)14-17)11-19(18)24(33)31(25(34)36-27(5,6)7)20(23(22)37-29-15)12-21(32)35-26(2,3)4/h9-11,13-14,20H,12H2,1-8H3/t20-/m0/s1/i8D3
InChIKeyPHJYLCGFEFYWSG-ZFHMSNDBSA-N
XLogP5.21
TPSA116.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.59
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl (4S)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-8-[1-(trideuteriomethyl)pyrazol-4-yl]-4H-[1,2]oxazolo[5,4-d][2]benzazepine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-8-[1-(trideuteriomethyl)pyrazol-4-yl]-4H-[1,2]oxazolo[5,4-d][2]benzazepine-5-carboxylate?
The IUPAC name of tert-butyl (4S)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-8-[1-(trideuteriomethyl)pyrazol-4-yl]-4H-[1,2]oxazolo[5,4-d][2]benzazepine-5-carboxylate (CID 118093353) is tert-butyl (4S)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-8-[1-(trideuteriomethyl)pyrazol-4-yl]-4H-[1,2]oxazolo[5,4-d][2]benzazepine-5-carboxylate.
What is the SMILES notation for tert-butyl (4S)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-8-[1-(trideuteriomethyl)pyrazol-4-yl]-4H-[1,2]oxazolo[5,4-d][2]benzazepine-5-carboxylate?
The canonical SMILES for tert-butyl (4S)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-8-[1-(trideuteriomethyl)pyrazol-4-yl]-4H-[1,2]oxazolo[5,4-d][2]benzazepine-5-carboxylate is [2H]C([2H])([2H])n1cc(-c2ccc3c(c2)C(=O)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)OC(C)(C)C)c2onc(C)c2-3)cn1.
What is the InChIKey of tert-butyl (4S)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-8-[1-(trideuteriomethyl)pyrazol-4-yl]-4H-[1,2]oxazolo[5,4-d][2]benzazepine-5-carboxylate?
The InChIKey is PHJYLCGFEFYWSG-ZFHMSNDBSA-N. The full InChI is InChI=1S/C27H32N4O6/c1-15-22-18-10-9-16(17-13-28-30(8)14-17)11-19(18)24(33)31(25(34)36-27(5,6)7)20(23(22)37-29-15)12-21(32)35-26(2,3)4/h9-11,13-14,20H,12H2,1-8H3/t20-/m0/s1/i8D3.
What are the key properties of tert-butyl (4S)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-8-[1-(trideuteriomethyl)pyrazol-4-yl]-4H-[1,2]oxazolo[5,4-d][2]benzazepine-5-carboxylate?
tert-butyl (4S)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-8-[1-(trideuteriomethyl)pyrazol-4-yl]-4H-[1,2]oxazolo[5,4-d][2]benzazepine-5-carboxylate has a molecular weight of 511.59 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-1-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxo-8-[1-(trideuteriomethyl)pyrazol-4-yl]-4H-[1,2]oxazolo[5,4-d][2]benzazepine-5-carboxylate is sourced from PubChem (CID 118093353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).