tert-butyl 10-methyl-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate

C18H25N3O3 — CID 67248380

IUPACtert-butyl 10-methyl-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate
SMILESCc1ccc2c(c1)N1CCN(C(=O)OC(C)(C)C)CC1CC(=O)N2
InChIInChI=1S/C18H25N3O3/c1-12-5-6-14-15(9-12)21-8-7-20(17(23)24-18(2,3)4)11-13(21)10-16(22)19-14/h5-6,9,13H,7-8,10-11H2,1-4H3,(H,19,22)
InChIKeyXLEWXYRNKCZKRC-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.76
Rot. Bonds

About tert-butyl 10-methyl-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate

tert-butyl 10-methyl-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate (PubChem CID 67248380) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is tert-butyl 10-methyl-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 10-methyl-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate
PubChem CID67248380
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Nametert-butyl 10-methyl-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate
SMILESCc1ccc2c(c1)N1CCN(C(=O)OC(C)(C)C)CC1CC(=O)N2
InChIInChI=1S/C18H25N3O3/c1-12-5-6-14-15(9-12)21-8-7-20(17(23)24-18(2,3)4)11-13(21)10-16(22)19-14/h5-6,9,13H,7-8,10-11H2,1-4H3,(H,19,22)
InChIKeyXLEWXYRNKCZKRC-UHFFFAOYSA-N
XLogP2.76
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 10-methyl-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate with MolForge

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Related Compounds

tert-butyl (4aS)-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate
CID 67247695
3-O-tert-butyl 10-O-ethyl 6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3,10-dicarboxylate
CID 67249527
bromomethane;tert-butyl 6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate
CID 90781891
tert-butyl 5-bromo-9-oxo-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate
CID 178002077
tert-butyl 9-oxo-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate
CID 164854793
tert-butyl 2-(3-methylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 68708820
tert-butyl (4aR)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoxaline-3-carboxylate
CID 92981393
tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 59853726
tert-butyl 2,4,4a,5,6,7-hexahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine-3-carboxylate
CID 67001664
9-chloro-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylic acid
CID 66769655
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
tert-butyl (5aR,10bS)-9-methyl-3,4,5,5a,6,10b-hexahydro-1H-azepino[4,3-b]indole-2-carboxylate
CID 140575490

Frequently Asked Questions

What is the IUPAC name of tert-butyl 10-methyl-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate?
The IUPAC name of tert-butyl 10-methyl-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate (CID 67248380) is tert-butyl 10-methyl-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 10-methyl-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate?
The canonical SMILES for tert-butyl 10-methyl-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate is Cc1ccc2c(c1)N1CCN(C(=O)OC(C)(C)C)CC1CC(=O)N2.
What is the InChIKey of tert-butyl 10-methyl-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate?
The InChIKey is XLEWXYRNKCZKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-12-5-6-14-15(9-12)21-8-7-20(17(23)24-18(2,3)4)11-13(21)10-16(22)19-14/h5-6,9,13H,7-8,10-11H2,1-4H3,(H,19,22).
What are the key properties of tert-butyl 10-methyl-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate?
tert-butyl 10-methyl-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate has a molecular weight of 331.42 g/mol, XLogP of 2.76, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 10-methyl-6-oxo-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,5]benzodiazepine-3-carboxylate is sourced from PubChem (CID 67248380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).