tert-butyl 2,5-dibenzyl-3H-diazepine-1-carboxylate

C24H28N2O2 — CID 54121916

IUPACtert-butyl 2,5-dibenzyl-3H-diazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(Cc2ccccc2)=CCN1Cc1ccccc1
InChIInChI=1S/C24H28N2O2/c1-24(2,3)28-23(27)26-17-15-21(18-20-10-6-4-7-11-20)14-16-25(26)19-22-12-8-5-9-13-22/h4-15,17H,16,18-19H2,1-3H3
InChIKeyNOHQWEYPPSFPGS-UHFFFAOYSA-N
MW376.50 g/mol
LogP5.34
Rot. Bonds4

About tert-butyl 2,5-dibenzyl-3H-diazepine-1-carboxylate

tert-butyl 2,5-dibenzyl-3H-diazepine-1-carboxylate (PubChem CID 54121916) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is tert-butyl 2,5-dibenzyl-3H-diazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,5-dibenzyl-3H-diazepine-1-carboxylate
PubChem CID54121916
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Nametert-butyl 2,5-dibenzyl-3H-diazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(Cc2ccccc2)=CCN1Cc1ccccc1
InChIInChI=1S/C24H28N2O2/c1-24(2,3)28-23(27)26-17-15-21(18-20-10-6-4-7-11-20)14-16-25(26)19-22-12-8-5-9-13-22/h4-15,17H,16,18-19H2,1-3H3
InChIKeyNOHQWEYPPSFPGS-UHFFFAOYSA-N
XLogP5.34
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,5-dibenzyl-3H-diazepine-1-carboxylate?
The IUPAC name of tert-butyl 2,5-dibenzyl-3H-diazepine-1-carboxylate (CID 54121916) is tert-butyl 2,5-dibenzyl-3H-diazepine-1-carboxylate.
What is the SMILES notation for tert-butyl 2,5-dibenzyl-3H-diazepine-1-carboxylate?
The canonical SMILES for tert-butyl 2,5-dibenzyl-3H-diazepine-1-carboxylate is CC(C)(C)OC(=O)N1C=CC(Cc2ccccc2)=CCN1Cc1ccccc1.
What is the InChIKey of tert-butyl 2,5-dibenzyl-3H-diazepine-1-carboxylate?
The InChIKey is NOHQWEYPPSFPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-24(2,3)28-23(27)26-17-15-21(18-20-10-6-4-7-11-20)14-16-25(26)19-22-12-8-5-9-13-22/h4-15,17H,16,18-19H2,1-3H3.
What are the key properties of tert-butyl 2,5-dibenzyl-3H-diazepine-1-carboxylate?
tert-butyl 2,5-dibenzyl-3H-diazepine-1-carboxylate has a molecular weight of 376.50 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,5-dibenzyl-3H-diazepine-1-carboxylate is sourced from PubChem (CID 54121916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).