tert-butyl (4aS)-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate

C17H23N3O3 — CID 67247695

IUPACtert-butyl (4aS)-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3ccccc3NC(=O)C[C@H]2C1
InChIInChI=1S/C17H23N3O3/c1-17(2,3)23-16(22)19-8-9-20-12(11-19)10-15(21)18-13-6-4-5-7-14(13)20/h4-7,12H,8-11H2,1-3H3,(H,18,21)/t12-/m0/s1
InChIKeyJORDJJYSVWGKCR-LBPRGKRZSA-N
MW317.39 g/mol
LogP2.45
Rot. Bonds

About tert-butyl (4aS)-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate

tert-butyl (4aS)-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate (PubChem CID 67247695) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is tert-butyl (4aS)-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aS)-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate
PubChem CID67247695
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Nametert-butyl (4aS)-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3ccccc3NC(=O)C[C@H]2C1
InChIInChI=1S/C17H23N3O3/c1-17(2,3)23-16(22)19-8-9-20-12(11-19)10-15(21)18-13-6-4-5-7-14(13)20/h4-7,12H,8-11H2,1-3H3,(H,18,21)/t12-/m0/s1
InChIKeyJORDJJYSVWGKCR-LBPRGKRZSA-N
XLogP2.45
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aS)-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate?
The IUPAC name of tert-butyl (4aS)-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate (CID 67247695) is tert-butyl (4aS)-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate.
What is the SMILES notation for tert-butyl (4aS)-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate?
The canonical SMILES for tert-butyl (4aS)-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate is CC(C)(C)OC(=O)N1CCN2c3ccccc3NC(=O)C[C@H]2C1.
What is the InChIKey of tert-butyl (4aS)-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate?
The InChIKey is JORDJJYSVWGKCR-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-17(2,3)23-16(22)19-8-9-20-12(11-19)10-15(21)18-13-6-4-5-7-14(13)20/h4-7,12H,8-11H2,1-3H3,(H,18,21)/t12-/m0/s1.
What are the key properties of tert-butyl (4aS)-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate?
tert-butyl (4aS)-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate has a molecular weight of 317.39 g/mol, XLogP of 2.45, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aS)-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate is sourced from PubChem (CID 67247695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).