tert-butyl 1-benzyl-7-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate

C24H30N2O3 — CID 18788217

IUPACtert-butyl 1-benzyl-7-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate
SMILESCC1CCN(C(=O)OC(C)(C)C)CC(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C24H30N2O3/c1-18-14-15-25(23(28)29-24(2,3)4)17-22(27)26(16-19-10-6-5-7-11-19)21-13-9-8-12-20(18)21/h5-13,18H,14-17H2,1-4H3
InChIKeyHHXZCRLNYRBHNX-UHFFFAOYSA-N
MW394.52 g/mol
LogP4.96
Rot. Bonds2

About tert-butyl 1-benzyl-7-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate

tert-butyl 1-benzyl-7-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate (PubChem CID 18788217) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is tert-butyl 1-benzyl-7-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-benzyl-7-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate
PubChem CID18788217
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Nametert-butyl 1-benzyl-7-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate
SMILESCC1CCN(C(=O)OC(C)(C)C)CC(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C24H30N2O3/c1-18-14-15-25(23(28)29-24(2,3)4)17-22(27)26(16-19-10-6-5-7-11-19)21-13-9-8-12-20(18)21/h5-13,18H,14-17H2,1-4H3
InChIKeyHHXZCRLNYRBHNX-UHFFFAOYSA-N
XLogP4.96
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-benzyl-7-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate?
The IUPAC name of tert-butyl 1-benzyl-7-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate (CID 18788217) is tert-butyl 1-benzyl-7-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-benzyl-7-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate?
The canonical SMILES for tert-butyl 1-benzyl-7-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate is CC1CCN(C(=O)OC(C)(C)C)CC(=O)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of tert-butyl 1-benzyl-7-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate?
The InChIKey is HHXZCRLNYRBHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-18-14-15-25(23(28)29-24(2,3)4)17-22(27)26(16-19-10-6-5-7-11-19)21-13-9-8-12-20(18)21/h5-13,18H,14-17H2,1-4H3.
What are the key properties of tert-butyl 1-benzyl-7-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate?
tert-butyl 1-benzyl-7-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate has a molecular weight of 394.52 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-benzyl-7-methyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonine-4-carboxylate is sourced from PubChem (CID 18788217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).