ethyl 9-chloro-7-[(2,4-dimethoxyphenyl)methyl]-6-oxo-5H-imidazo[1,2-d][1,4]benzodiazepine-3-carboxylate

C23H22ClN3O5 — CID 169216450

IUPACethyl 9-chloro-7-[(2,4-dimethoxyphenyl)methyl]-6-oxo-5H-imidazo[1,2-d][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1cnc2n1CC(=O)N(Cc1ccc(OC)cc1OC)c1cc(Cl)ccc1-2
InChIInChI=1S/C23H22ClN3O5/c1-4-32-23(29)19-11-25-22-17-8-6-15(24)9-18(17)26(21(28)13-27(19)22)12-14-5-7-16(30-2)10-20(14)31-3/h5-11H,4,12-13H2,1-3H3
InChIKeyRVEBGEFTUPMKCI-UHFFFAOYSA-N
MW455.90 g/mol
LogP3.94
Rot. Bonds6

About ethyl 9-chloro-7-[(2,4-dimethoxyphenyl)methyl]-6-oxo-5H-imidazo[1,2-d][1,4]benzodiazepine-3-carboxylate

ethyl 9-chloro-7-[(2,4-dimethoxyphenyl)methyl]-6-oxo-5H-imidazo[1,2-d][1,4]benzodiazepine-3-carboxylate (PubChem CID 169216450) has the molecular formula C23H22ClN3O5 and a molecular weight of 455.90 g/mol. Its IUPAC name is ethyl 9-chloro-7-[(2,4-dimethoxyphenyl)methyl]-6-oxo-5H-imidazo[1,2-d][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 9-chloro-7-[(2,4-dimethoxyphenyl)methyl]-6-oxo-5H-imidazo[1,2-d][1,4]benzodiazepine-3-carboxylate
PubChem CID169216450
Molecular FormulaC23H22ClN3O5
Molecular Weight455.90 g/mol
Exact Mass455.12
IUPAC Nameethyl 9-chloro-7-[(2,4-dimethoxyphenyl)methyl]-6-oxo-5H-imidazo[1,2-d][1,4]benzodiazepine-3-carboxylate
SMILESCCOC(=O)c1cnc2n1CC(=O)N(Cc1ccc(OC)cc1OC)c1cc(Cl)ccc1-2
InChIInChI=1S/C23H22ClN3O5/c1-4-32-23(29)19-11-25-22-17-8-6-15(24)9-18(17)26(21(28)13-27(19)22)12-14-5-7-16(30-2)10-20(14)31-3/h5-11H,4,12-13H2,1-3H3
InChIKeyRVEBGEFTUPMKCI-UHFFFAOYSA-N
XLogP3.94
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 9-chloro-7-[(2,4-dimethoxyphenyl)methyl]-6-oxo-5H-imidazo[1,2-d][1,4]benzodiazepine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S)-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-hydroxy-3-methoxyphenyl)-5H-4,1-benzoxazepin-2-one
CID 143456052
ethyl 2-[7-chloro-5-(3-chloro-2-methoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate
CID 68916406
ethyl 4-amino-6-[(2,4-dimethoxyphenyl)methylamino]pyridine-3-carboxylate
CID 154640277
ethyl 3-(4-chlorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-oxo-5,7-dihydro-[1,2]thiazolo[5,4-c]pyridine-5-carboxylate
CID 68630411
diethyl 6-methoxyazulene-1,3-dicarboxylate
CID 101063451
ethyl 1-[(2,4-dimethoxyphenyl)methyl]-4-oxopyrrolidine-3-carboxylate
CID 23053060
(3R)-2-(5-chloro-2-methoxyphenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid
CID 95657577
ethyl (3R,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylate
CID 139562097
ethyl 2-(4-chlorophenyl)-3-methylimidazole-4-carboxylate
CID 122476726
3-chloro-6-[(2,4-dimethoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-b]pyrazine
CID 178141497
7-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 70886661
ethyl 4-cyano-3-(2,4-dichlorophenyl)-5-[(2,4-dimethoxyphenyl)methylamino]thiophene-2-carboxylate
CID 59250029

Frequently Asked Questions

What is the IUPAC name of ethyl 9-chloro-7-[(2,4-dimethoxyphenyl)methyl]-6-oxo-5H-imidazo[1,2-d][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 9-chloro-7-[(2,4-dimethoxyphenyl)methyl]-6-oxo-5H-imidazo[1,2-d][1,4]benzodiazepine-3-carboxylate (CID 169216450) is ethyl 9-chloro-7-[(2,4-dimethoxyphenyl)methyl]-6-oxo-5H-imidazo[1,2-d][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 9-chloro-7-[(2,4-dimethoxyphenyl)methyl]-6-oxo-5H-imidazo[1,2-d][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 9-chloro-7-[(2,4-dimethoxyphenyl)methyl]-6-oxo-5H-imidazo[1,2-d][1,4]benzodiazepine-3-carboxylate is CCOC(=O)c1cnc2n1CC(=O)N(Cc1ccc(OC)cc1OC)c1cc(Cl)ccc1-2.
What is the InChIKey of ethyl 9-chloro-7-[(2,4-dimethoxyphenyl)methyl]-6-oxo-5H-imidazo[1,2-d][1,4]benzodiazepine-3-carboxylate?
The InChIKey is RVEBGEFTUPMKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O5/c1-4-32-23(29)19-11-25-22-17-8-6-15(24)9-18(17)26(21(28)13-27(19)22)12-14-5-7-16(30-2)10-20(14)31-3/h5-11H,4,12-13H2,1-3H3.
What are the key properties of ethyl 9-chloro-7-[(2,4-dimethoxyphenyl)methyl]-6-oxo-5H-imidazo[1,2-d][1,4]benzodiazepine-3-carboxylate?
ethyl 9-chloro-7-[(2,4-dimethoxyphenyl)methyl]-6-oxo-5H-imidazo[1,2-d][1,4]benzodiazepine-3-carboxylate has a molecular weight of 455.90 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-chloro-7-[(2,4-dimethoxyphenyl)methyl]-6-oxo-5H-imidazo[1,2-d][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 169216450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).