dimethyl 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate

C17H16N2O4 — CID 67225475

IUPACdimethyl 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate
SMILESCOC(=O)N1CN(C(=O)OC)c2ccccc2-c2ccccc21
InChIInChI=1S/C17H16N2O4/c1-22-16(20)18-11-19(17(21)23-2)15-10-6-4-8-13(15)12-7-3-5-9-14(12)18/h3-10H,11H2,1-2H3
InChIKeyFCFPZTTVGIZLEN-UHFFFAOYSA-N
MW312.33 g/mol
LogP3.47
Rot. Bonds

About dimethyl 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate

dimethyl 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate (PubChem CID 67225475) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is dimethyl 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate
PubChem CID67225475
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Namedimethyl 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate
SMILESCOC(=O)N1CN(C(=O)OC)c2ccccc2-c2ccccc21
InChIInChI=1S/C17H16N2O4/c1-22-16(20)18-11-19(17(21)23-2)15-10-6-4-8-13(15)12-7-3-5-9-14(12)18/h3-10H,11H2,1-2H3
InChIKeyFCFPZTTVGIZLEN-UHFFFAOYSA-N
XLogP3.47
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate?
The IUPAC name of dimethyl 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate (CID 67225475) is dimethyl 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate.
What is the SMILES notation for dimethyl 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate?
The canonical SMILES for dimethyl 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate is COC(=O)N1CN(C(=O)OC)c2ccccc2-c2ccccc21.
What is the InChIKey of dimethyl 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate?
The InChIKey is FCFPZTTVGIZLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-22-16(20)18-11-19(17(21)23-2)15-10-6-4-8-13(15)12-7-3-5-9-14(12)18/h3-10H,11H2,1-2H3.
What are the key properties of dimethyl 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate?
dimethyl 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate has a molecular weight of 312.33 g/mol, XLogP of 3.47, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6H-benzo[d][1,3]benzodiazepine-5,7-dicarboxylate is sourced from PubChem (CID 67225475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).