3,7-dibenzyl-2H-1,3-diazepine-1-carboxylic acid

C20H20N2O2 — CID 70087262

IUPAC3,7-dibenzyl-2H-1,3-diazepine-1-carboxylic acid
SMILESO=C(O)N1CN(Cc2ccccc2)C=CC=C1Cc1ccccc1
InChIInChI=1S/C20H20N2O2/c23-20(24)22-16-21(15-18-10-5-2-6-11-18)13-7-12-19(22)14-17-8-3-1-4-9-17/h1-13H,14-16H2,(H,23,24)
InChIKeyLCZJYEPJEXMQDB-UHFFFAOYSA-N
MW320.39 g/mol
LogP4.08
Rot. Bonds4

About 3,7-dibenzyl-2H-1,3-diazepine-1-carboxylic acid

3,7-dibenzyl-2H-1,3-diazepine-1-carboxylic acid (PubChem CID 70087262) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3,7-dibenzyl-2H-1,3-diazepine-1-carboxylic acid.

Molecular Properties

Compound Name3,7-dibenzyl-2H-1,3-diazepine-1-carboxylic acid
PubChem CID70087262
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name3,7-dibenzyl-2H-1,3-diazepine-1-carboxylic acid
SMILESO=C(O)N1CN(Cc2ccccc2)C=CC=C1Cc1ccccc1
InChIInChI=1S/C20H20N2O2/c23-20(24)22-16-21(15-18-10-5-2-6-11-18)13-7-12-19(22)14-17-8-3-1-4-9-17/h1-13H,14-16H2,(H,23,24)
InChIKeyLCZJYEPJEXMQDB-UHFFFAOYSA-N
XLogP4.08
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 18410440
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1-benzyl-3-decyl-2H-imidazole
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1-benzyl-3-[(4-bromophenyl)methyl]-2H-imidazole
CID 58478707
1-benzyl-3-[(4-bromophenyl)methyl]-2H-imidazole bromide
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1-benzyl-3-phenyl-2H-imidazole;dihydrobromide
CID 174997401
1-benzyl-2,4-dihydropyridin-3-one
CID 19761155
1-benzyl-2-sulfanyl-2H-pyridine-3-carboxamide
CID 141330984
1-benzyl-2H-pyridine-4-carboxamide
CID 13227960
1-benzyl-3-ethenyl-2H-imidazole;hydrobromide
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Frequently Asked Questions

What is the IUPAC name of 3,7-dibenzyl-2H-1,3-diazepine-1-carboxylic acid?
The IUPAC name of 3,7-dibenzyl-2H-1,3-diazepine-1-carboxylic acid (CID 70087262) is 3,7-dibenzyl-2H-1,3-diazepine-1-carboxylic acid.
What is the SMILES notation for 3,7-dibenzyl-2H-1,3-diazepine-1-carboxylic acid?
The canonical SMILES for 3,7-dibenzyl-2H-1,3-diazepine-1-carboxylic acid is O=C(O)N1CN(Cc2ccccc2)C=CC=C1Cc1ccccc1.
What is the InChIKey of 3,7-dibenzyl-2H-1,3-diazepine-1-carboxylic acid?
The InChIKey is LCZJYEPJEXMQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c23-20(24)22-16-21(15-18-10-5-2-6-11-18)13-7-12-19(22)14-17-8-3-1-4-9-17/h1-13H,14-16H2,(H,23,24).
What are the key properties of 3,7-dibenzyl-2H-1,3-diazepine-1-carboxylic acid?
3,7-dibenzyl-2H-1,3-diazepine-1-carboxylic acid has a molecular weight of 320.39 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dibenzyl-2H-1,3-diazepine-1-carboxylic acid is sourced from PubChem (CID 70087262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).