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

C24H26N2O2 — CID 57305718

IUPACtert-butyl 1,5-dibenzyl-1,3-diazepine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1=NC=C(Cc2ccccc2)C=CN1Cc1ccccc1
InChIInChI=1S/C24H26N2O2/c1-24(2,3)28-23(27)22-25-17-21(16-19-10-6-4-7-11-19)14-15-26(22)18-20-12-8-5-9-13-20/h4-15,17H,16,18H2,1-3H3
InChIKeyNVIMWSSHOOHESR-UHFFFAOYSA-N
MW374.48 g/mol
LogP4.88
Rot. Bonds5

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

tert-butyl 1,5-dibenzyl-1,3-diazepine-2-carboxylate (PubChem CID 57305718) has the molecular formula C24H26N2O2 and a molecular weight of 374.48 g/mol. Its IUPAC name is tert-butyl 1,5-dibenzyl-1,3-diazepine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,5-dibenzyl-1,3-diazepine-2-carboxylate
PubChem CID57305718
Molecular FormulaC24H26N2O2
Molecular Weight374.48 g/mol
Exact Mass374.20
IUPAC Nametert-butyl 1,5-dibenzyl-1,3-diazepine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1=NC=C(Cc2ccccc2)C=CN1Cc1ccccc1
InChIInChI=1S/C24H26N2O2/c1-24(2,3)28-23(27)22-25-17-21(16-19-10-6-4-7-11-19)14-15-26(22)18-20-12-8-5-9-13-20/h4-15,17H,16,18H2,1-3H3
InChIKeyNVIMWSSHOOHESR-UHFFFAOYSA-N
XLogP4.88
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,5-dibenzyl-1,3-diazepine-2-carboxylate?
The IUPAC name of tert-butyl 1,5-dibenzyl-1,3-diazepine-2-carboxylate (CID 57305718) is tert-butyl 1,5-dibenzyl-1,3-diazepine-2-carboxylate.
What is the SMILES notation for tert-butyl 1,5-dibenzyl-1,3-diazepine-2-carboxylate?
The canonical SMILES for tert-butyl 1,5-dibenzyl-1,3-diazepine-2-carboxylate is CC(C)(C)OC(=O)C1=NC=C(Cc2ccccc2)C=CN1Cc1ccccc1.
What is the InChIKey of tert-butyl 1,5-dibenzyl-1,3-diazepine-2-carboxylate?
The InChIKey is NVIMWSSHOOHESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2/c1-24(2,3)28-23(27)22-25-17-21(16-19-10-6-4-7-11-19)14-15-26(22)18-20-12-8-5-9-13-20/h4-15,17H,16,18H2,1-3H3.
What are the key properties of tert-butyl 1,5-dibenzyl-1,3-diazepine-2-carboxylate?
tert-butyl 1,5-dibenzyl-1,3-diazepine-2-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,5-dibenzyl-1,3-diazepine-2-carboxylate is sourced from PubChem (CID 57305718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).