tert-butyl 2,4,4a,5,6,7-hexahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine-3-carboxylate

C17H25N3O2 — CID 67001664

IUPACtert-butyl 2,4,4a,5,6,7-hexahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3ccccc3CNCC2C1
InChIInChI=1S/C17H25N3O2/c1-17(2,3)22-16(21)19-8-9-20-14(12-19)11-18-10-13-6-4-5-7-15(13)20/h4-7,14,18H,8-12H2,1-3H3
InChIKeyOZZUGNPUUMGJHI-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.22
Rot. Bonds

About tert-butyl 2,4,4a,5,6,7-hexahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine-3-carboxylate

tert-butyl 2,4,4a,5,6,7-hexahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine-3-carboxylate (PubChem CID 67001664) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is tert-butyl 2,4,4a,5,6,7-hexahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,4,4a,5,6,7-hexahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine-3-carboxylate
PubChem CID67001664
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Nametert-butyl 2,4,4a,5,6,7-hexahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3ccccc3CNCC2C1
InChIInChI=1S/C17H25N3O2/c1-17(2,3)22-16(21)19-8-9-20-14(12-19)11-18-10-13-6-4-5-7-15(13)20/h4-7,14,18H,8-12H2,1-3H3
InChIKeyOZZUGNPUUMGJHI-UHFFFAOYSA-N
XLogP2.22
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2,4,4a,5,6,7-hexahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine-3-carboxylate with MolForge

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Related Compounds

tert-butyl (4aR)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoxaline-3-carboxylate
CID 92981393
tert-butyl 5-oxo-1,2,4,4a,6,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-3-carboxylate
CID 54671245
tert-butyl (4aS)-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate
CID 67247695
tert-butyl (7R)-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene-5-carboxylate
CID 124567123
bromomethane;tert-butyl 6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate
CID 90781891
tert-butyl (3S)-3-carbamoyl-4-phenylpiperazine-1-carboxylate;sulfane
CID 158736085
tert-butyl (9aR)-6-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 155708042
tert-butyl 4-(1,2,3,4-tetrahydroisoquinolin-8-yl)piperazine-1-carboxylate
CID 21070954
tert-butyl 10-methyl-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate
CID 67248380
tert-butyl 3-(8-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)azetidine-1-carboxylate;ethane
CID 142381656
tert-butyl (10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carboxylate
CID 166458517
2-[(2S)-2-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,4,4a,5,6,7-hexahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of tert-butyl 2,4,4a,5,6,7-hexahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine-3-carboxylate (CID 67001664) is tert-butyl 2,4,4a,5,6,7-hexahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for tert-butyl 2,4,4a,5,6,7-hexahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for tert-butyl 2,4,4a,5,6,7-hexahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine-3-carboxylate is CC(C)(C)OC(=O)N1CCN2c3ccccc3CNCC2C1.
What is the InChIKey of tert-butyl 2,4,4a,5,6,7-hexahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine-3-carboxylate?
The InChIKey is OZZUGNPUUMGJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-17(2,3)22-16(21)19-8-9-20-14(12-19)11-18-10-13-6-4-5-7-15(13)20/h4-7,14,18H,8-12H2,1-3H3.
What are the key properties of tert-butyl 2,4,4a,5,6,7-hexahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine-3-carboxylate?
tert-butyl 2,4,4a,5,6,7-hexahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine-3-carboxylate has a molecular weight of 303.41 g/mol, XLogP of 2.22, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,4,4a,5,6,7-hexahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 67001664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).