ethyl 8-bromo-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylate

C19H15BrN4O2 — CID 21266012

IUPACethyl 8-bromo-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylate
SMILESCCOC(=O)c1cn2c(n1)CN=C(c1ccccn1)c1cc(Br)ccc1-2
InChIInChI=1S/C19H15BrN4O2/c1-2-26-19(25)15-11-24-16-7-6-12(20)9-13(16)18(22-10-17(24)23-15)14-5-3-4-8-21-14/h3-9,11H,2,10H2,1H3
InChIKeyGVWPNRWWZIYSPK-UHFFFAOYSA-N
MW411.26 g/mol
LogP3.56
Rot. Bonds3

About ethyl 8-bromo-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylate

ethyl 8-bromo-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylate (PubChem CID 21266012) has the molecular formula C19H15BrN4O2 and a molecular weight of 411.26 g/mol. Its IUPAC name is ethyl 8-bromo-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-bromo-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylate
PubChem CID21266012
Molecular FormulaC19H15BrN4O2
Molecular Weight411.26 g/mol
Exact Mass410.04
IUPAC Nameethyl 8-bromo-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylate
SMILESCCOC(=O)c1cn2c(n1)CN=C(c1ccccn1)c1cc(Br)ccc1-2
InChIInChI=1S/C19H15BrN4O2/c1-2-26-19(25)15-11-24-16-7-6-12(20)9-13(16)18(22-10-17(24)23-15)14-5-3-4-8-21-14/h3-9,11H,2,10H2,1H3
InChIKeyGVWPNRWWZIYSPK-UHFFFAOYSA-N
XLogP3.56
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.26
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-bromo-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine
CID 21487149
acetylene;8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine;ethane;methyl propanoate
CID 167507469
2-(7-bromo-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-1-yl)ethyl-diethylazanium chloride
CID 19866
8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine;methyl 3-(8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)-2-methylpropanoate
CID 158741247
8,9-diethyl-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine
CID 155237187
7-bromo-1,2-dimethyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepine
CID 118689002
acetylene;7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one;methyl propanoate
CID 142028878
1-(8-bromo-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl)ethyl propanoate
CID 175391818
(7-bromo-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-yl)hydrazine
CID 12612400
ethyl 8-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 71207698
ethyl pyridine-2-carboxylate
CID 17307
ethyl 1-(4-bromo-2-methoxyphenyl)-2-(2-methylpropyl)imidazole-4-carboxylate
CID 146286758

Frequently Asked Questions

What is the IUPAC name of ethyl 8-bromo-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylate?
The IUPAC name of ethyl 8-bromo-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylate (CID 21266012) is ethyl 8-bromo-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylate.
What is the SMILES notation for ethyl 8-bromo-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylate?
The canonical SMILES for ethyl 8-bromo-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylate is CCOC(=O)c1cn2c(n1)CN=C(c1ccccn1)c1cc(Br)ccc1-2.
What is the InChIKey of ethyl 8-bromo-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylate?
The InChIKey is GVWPNRWWZIYSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O2/c1-2-26-19(25)15-11-24-16-7-6-12(20)9-13(16)18(22-10-17(24)23-15)14-5-3-4-8-21-14/h3-9,11H,2,10H2,1H3.
What are the key properties of ethyl 8-bromo-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylate?
ethyl 8-bromo-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylate has a molecular weight of 411.26 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-bromo-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepine-2-carboxylate is sourced from PubChem (CID 21266012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).