ethyl 6-(4-methoxyphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

C21H19N3O3 — CID 53465604

IUPACethyl 6-(4-methoxyphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1ncn2c1CN=C(c1ccc(OC)cc1)c1ccccc1-2
InChIInChI=1S/C21H19N3O3/c1-3-27-21(25)20-18-12-22-19(14-8-10-15(26-2)11-9-14)16-6-4-5-7-17(16)24(18)13-23-20/h4-11,13H,3,12H2,1-2H3
InChIKeyJQUMJPWOJLCRNJ-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.41
Rot. Bonds4

About ethyl 6-(4-methoxyphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

ethyl 6-(4-methoxyphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (PubChem CID 53465604) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is ethyl 6-(4-methoxyphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-methoxyphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
PubChem CID53465604
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Nameethyl 6-(4-methoxyphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1ncn2c1CN=C(c1ccc(OC)cc1)c1ccccc1-2
InChIInChI=1S/C21H19N3O3/c1-3-27-21(25)20-18-12-22-19(14-8-10-15(26-2)11-9-14)16-6-4-5-7-17(16)24(18)13-23-20/h4-11,13H,3,12H2,1-2H3
InChIKeyJQUMJPWOJLCRNJ-UHFFFAOYSA-N
XLogP3.41
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 8-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 71207698
ethyl 11-propan-2-yl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),3,5,8,10,12,14,16-octaene-5-carboxylate
CID 10291416
ethyl 8-chloro-6-[(2-chlorophenyl)methyl]-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 54439180
ethyl 15-methoxy-9-(3-methylphenoxy)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate
CID 170196803
ethyl 5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene-9-carboxylate
CID 118178138
2,2,2-trifluoroethyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 21065277
ethyl (5Z)-6-amino-5-[1-amino-2-(diethylamino)ethylidene]-8-methoxy-4H-imidazo[1,5-a][1,5]benzodiazepine-3-carboxylate
CID 166956254
ethyl 15-methoxy-9-[(2-methoxyphenyl)methyl]-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate
CID 22713549
9-O-benzyl 5-O-ethyl 16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-5,9-dicarboxylate
CID 118178263
ethyl 5-(diethylaminomethyl)-16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate
CID 118178010
ethyl 5-ethynyl-16-methoxy-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate
CID 135228241
ethyl 9-[[4-(dimethylamino)phenyl]methyl]-15-methoxy-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylate
CID 10161563

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-methoxyphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 6-(4-methoxyphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (CID 53465604) is ethyl 6-(4-methoxyphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 6-(4-methoxyphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 6-(4-methoxyphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is CCOC(=O)c1ncn2c1CN=C(c1ccc(OC)cc1)c1ccccc1-2.
What is the InChIKey of ethyl 6-(4-methoxyphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The InChIKey is JQUMJPWOJLCRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-3-27-21(25)20-18-12-22-19(14-8-10-15(26-2)11-9-14)16-6-4-5-7-17(16)24(18)13-23-20/h4-11,13H,3,12H2,1-2H3.
What are the key properties of ethyl 6-(4-methoxyphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
ethyl 6-(4-methoxyphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate has a molecular weight of 361.40 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-methoxyphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 53465604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).