ethyl 7-bromo-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate

C18H17BrN2O3 — CID 2857770

IUPACethyl 7-bromo-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate
SMILESCCOC(=O)N1CC(=O)Nc2ccc(Br)cc2C1c1ccccc1
InChIInChI=1S/C18H17BrN2O3/c1-2-24-18(23)21-11-16(22)20-15-9-8-13(19)10-14(15)17(21)12-6-4-3-5-7-12/h3-10,17H,2,11H2,1H3,(H,20,22)
InChIKeyZLFABRBTVJJIAX-UHFFFAOYSA-N
MW389.25 g/mol
LogP3.95
Rot. Bonds2

About ethyl 7-bromo-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate

ethyl 7-bromo-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate (PubChem CID 2857770) has the molecular formula C18H17BrN2O3 and a molecular weight of 389.25 g/mol. Its IUPAC name is ethyl 7-bromo-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 7-bromo-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate
PubChem CID2857770
Molecular FormulaC18H17BrN2O3
Molecular Weight389.25 g/mol
Exact Mass388.04
IUPAC Nameethyl 7-bromo-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate
SMILESCCOC(=O)N1CC(=O)Nc2ccc(Br)cc2C1c1ccccc1
InChIInChI=1S/C18H17BrN2O3/c1-2-24-18(23)21-11-16(22)20-15-9-8-13(19)10-14(15)17(21)12-6-4-3-5-7-12/h3-10,17H,2,11H2,1H3,(H,20,22)
InChIKeyZLFABRBTVJJIAX-UHFFFAOYSA-N
XLogP3.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate?
The IUPAC name of ethyl 7-bromo-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate (CID 2857770) is ethyl 7-bromo-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate.
What is the SMILES notation for ethyl 7-bromo-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate?
The canonical SMILES for ethyl 7-bromo-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate is CCOC(=O)N1CC(=O)Nc2ccc(Br)cc2C1c1ccccc1.
What is the InChIKey of ethyl 7-bromo-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate?
The InChIKey is ZLFABRBTVJJIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O3/c1-2-24-18(23)21-11-16(22)20-15-9-8-13(19)10-14(15)17(21)12-6-4-3-5-7-12/h3-10,17H,2,11H2,1H3,(H,20,22).
What are the key properties of ethyl 7-bromo-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate?
ethyl 7-bromo-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate has a molecular weight of 389.25 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromo-2-oxo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate is sourced from PubChem (CID 2857770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).