ethyl 5-phenyl-3H-1,2-benzodiazepine-3-carboxylate

C18H16N2O2 — CID 14782994

IUPACethyl 5-phenyl-3H-1,2-benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1C=C(c2ccccc2)c2ccccc2N=N1
InChIInChI=1S/C18H16N2O2/c1-2-22-18(21)17-12-15(13-8-4-3-5-9-13)14-10-6-7-11-16(14)19-20-17/h3-12,17H,2H2,1H3
InChIKeyYMPGKXZKZJIQEM-UHFFFAOYSA-N
MW292.34 g/mol
LogP4.15
Rot. Bonds3

About ethyl 5-phenyl-3H-1,2-benzodiazepine-3-carboxylate

ethyl 5-phenyl-3H-1,2-benzodiazepine-3-carboxylate (PubChem CID 14782994) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is ethyl 5-phenyl-3H-1,2-benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-phenyl-3H-1,2-benzodiazepine-3-carboxylate
PubChem CID14782994
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Nameethyl 5-phenyl-3H-1,2-benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1C=C(c2ccccc2)c2ccccc2N=N1
InChIInChI=1S/C18H16N2O2/c1-2-22-18(21)17-12-15(13-8-4-3-5-9-13)14-10-6-7-11-16(14)19-20-17/h3-12,17H,2H2,1H3
InChIKeyYMPGKXZKZJIQEM-UHFFFAOYSA-N
XLogP4.15
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-phenyl-3H-1,2-benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 5-phenyl-3H-1,2-benzodiazepine-3-carboxylate (CID 14782994) is ethyl 5-phenyl-3H-1,2-benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 5-phenyl-3H-1,2-benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 5-phenyl-3H-1,2-benzodiazepine-3-carboxylate is CCOC(=O)C1C=C(c2ccccc2)c2ccccc2N=N1.
What is the InChIKey of ethyl 5-phenyl-3H-1,2-benzodiazepine-3-carboxylate?
The InChIKey is YMPGKXZKZJIQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-2-22-18(21)17-12-15(13-8-4-3-5-9-13)14-10-6-7-11-16(14)19-20-17/h3-12,17H,2H2,1H3.
What are the key properties of ethyl 5-phenyl-3H-1,2-benzodiazepine-3-carboxylate?
ethyl 5-phenyl-3H-1,2-benzodiazepine-3-carboxylate has a molecular weight of 292.34 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-phenyl-3H-1,2-benzodiazepine-3-carboxylate is sourced from PubChem (CID 14782994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).