ethyl 8-chloro-6-[(2-chlorophenyl)methyl]-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

C21H17Cl2N3O2 — CID 54439180

IUPACethyl 8-chloro-6-[(2-chlorophenyl)methyl]-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1ncn2c1CN=C(Cc1ccccc1Cl)c1cc(Cl)ccc1-2
InChIInChI=1S/C21H17Cl2N3O2/c1-2-28-21(27)20-19-11-24-17(9-13-5-3-4-6-16(13)23)15-10-14(22)7-8-18(15)26(19)12-25-20/h3-8,10,12H,2,9,11H2,1H3
InChIKeyWMWCYCCFYYZMOH-UHFFFAOYSA-N
MW414.29 g/mol
LogP4.90
Rot. Bonds4

About ethyl 8-chloro-6-[(2-chlorophenyl)methyl]-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

ethyl 8-chloro-6-[(2-chlorophenyl)methyl]-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (PubChem CID 54439180) has the molecular formula C21H17Cl2N3O2 and a molecular weight of 414.29 g/mol. Its IUPAC name is ethyl 8-chloro-6-[(2-chlorophenyl)methyl]-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-chloro-6-[(2-chlorophenyl)methyl]-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
PubChem CID54439180
Molecular FormulaC21H17Cl2N3O2
Molecular Weight414.29 g/mol
Exact Mass413.07
IUPAC Nameethyl 8-chloro-6-[(2-chlorophenyl)methyl]-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1ncn2c1CN=C(Cc1ccccc1Cl)c1cc(Cl)ccc1-2
InChIInChI=1S/C21H17Cl2N3O2/c1-2-28-21(27)20-19-11-24-17(9-13-5-3-4-6-16(13)23)15-10-14(22)7-8-18(15)26(19)12-25-20/h3-8,10,12H,2,9,11H2,1H3
InChIKeyWMWCYCCFYYZMOH-UHFFFAOYSA-N
XLogP4.90
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 8-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 71207698
ethyl 6-(4-methoxyphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 53465604
ethyl 8-bromo-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 10737466
ethyl 8-amino-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 11771025
ethyl 5-[(4-chlorophenyl)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 118178009
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
ethyl 5-benzyl-7-chloro-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 10023623
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
ethyl 3-[(5-chloro-2-hydroxyphenyl)methyl]pyridine-2-carboxylate
CID 69459643
ethyl 9-chloro-7-(2-chlorophenyl)-3-oxo-5H-pyrimido[1,2-a][1,4]benzodiazepine-1-carboxylate
CID 15079786
ethyl 5-benzyl-16-methyl-2,3,10,12-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene-9-carboxylate
CID 126497585
ethyl 12-chloro-8-methyl-9-oxo-2,4,8,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene-5-carboxylate
CID 71521516

Frequently Asked Questions

What is the IUPAC name of ethyl 8-chloro-6-[(2-chlorophenyl)methyl]-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 8-chloro-6-[(2-chlorophenyl)methyl]-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (CID 54439180) is ethyl 8-chloro-6-[(2-chlorophenyl)methyl]-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 8-chloro-6-[(2-chlorophenyl)methyl]-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 8-chloro-6-[(2-chlorophenyl)methyl]-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is CCOC(=O)c1ncn2c1CN=C(Cc1ccccc1Cl)c1cc(Cl)ccc1-2.
What is the InChIKey of ethyl 8-chloro-6-[(2-chlorophenyl)methyl]-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The InChIKey is WMWCYCCFYYZMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O2/c1-2-28-21(27)20-19-11-24-17(9-13-5-3-4-6-16(13)23)15-10-14(22)7-8-18(15)26(19)12-25-20/h3-8,10,12H,2,9,11H2,1H3.
What are the key properties of ethyl 8-chloro-6-[(2-chlorophenyl)methyl]-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
ethyl 8-chloro-6-[(2-chlorophenyl)methyl]-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate has a molecular weight of 414.29 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-chloro-6-[(2-chlorophenyl)methyl]-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 54439180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).