ethyl 8-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

C21H19N3O2 — CID 71207698

IUPACethyl 8-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1ncn2c1CN=C(c1ccccc1)c1cc(C)ccc1-2
InChIInChI=1S/C21H19N3O2/c1-3-26-21(25)20-18-12-22-19(15-7-5-4-6-8-15)16-11-14(2)9-10-17(16)24(18)13-23-20/h4-11,13H,3,12H2,1-2H3
InChIKeyVAGFBFDVHWKSAQ-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.71
Rot. Bonds3

About ethyl 8-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

ethyl 8-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (PubChem CID 71207698) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is ethyl 8-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
PubChem CID71207698
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Nameethyl 8-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1ncn2c1CN=C(c1ccccc1)c1cc(C)ccc1-2
InChIInChI=1S/C21H19N3O2/c1-3-26-21(25)20-18-12-22-19(15-7-5-4-6-8-15)16-11-14(2)9-10-17(16)24(18)13-23-20/h4-11,13H,3,12H2,1-2H3
InChIKeyVAGFBFDVHWKSAQ-UHFFFAOYSA-N
XLogP3.71
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 3373
Ro 14-7437
CID 127597
[3H]RY80
CID 5311418
RY024
CID 9927764
HZ-166
CID 10309028
Iomazenil
CID 10251042
Sh-053-r-ch3-2'f
CID 11574585
3-(8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 5255267
3-({12-Ethyl-8-methyl-9-oxo-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),3,5,10,12-pentaen-5-yl}carbonyloxy)propyl 12-ethyl-8-methyl-9-oxo-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,11,13-pentaene-5-carboxylate
CID 15951053
3-({12-Ethynyl-9-phenyl-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),3,5,8,10,12-hexaen-5-yl}carbonyloxy)propyl 12-ethynyl-9-phenyl-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaene-5-carboxylate
CID 21065276
2-[2-({12-Ethynyl-9-phenyl-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),3,5,8,10,12-hexaen-5-yl}carbonyloxy)ethoxy]ethyl 12-ethynyl-9-phenyl-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaene-5-carboxylate
CID 21065279
Ethyl 12-ethynyl-9-phenyl-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaene-5-carboxylate
CID 21930923

Frequently Asked Questions

What is the IUPAC name of ethyl 8-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 8-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (CID 71207698) is ethyl 8-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 8-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 8-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is CCOC(=O)c1ncn2c1CN=C(c1ccccc1)c1cc(C)ccc1-2.
What is the InChIKey of ethyl 8-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The InChIKey is VAGFBFDVHWKSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-3-26-21(25)20-18-12-22-19(15-7-5-4-6-8-15)16-11-14(2)9-10-17(16)24(18)13-23-20/h4-11,13H,3,12H2,1-2H3.
What are the key properties of ethyl 8-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
ethyl 8-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 71207698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).