ethyl 2-[[(4R)-4-(4-chlorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]acetate

C23H22ClN3O3 — CID 92747143

IUPACethyl 2-[[(4R)-4-(4-chlorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1Cc2ccccc2-n2cccc2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN3O3/c1-2-30-21(28)14-25-23(29)27-15-17-6-3-4-7-19(17)26-13-5-8-20(26)22(27)16-9-11-18(24)12-10-16/h3-13,22H,2,14-15H2,1H3,(H,25,29)/t22-/m1/s1
InChIKeyVJQBLSUHORNZOF-JOCHJYFZSA-N
MW423.90 g/mol
LogP4.31
Rot. Bonds4

About ethyl 2-[[(4R)-4-(4-chlorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]acetate

ethyl 2-[[(4R)-4-(4-chlorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]acetate (PubChem CID 92747143) has the molecular formula C23H22ClN3O3 and a molecular weight of 423.90 g/mol. Its IUPAC name is ethyl 2-[[(4R)-4-(4-chlorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(4R)-4-(4-chlorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]acetate
PubChem CID92747143
Molecular FormulaC23H22ClN3O3
Molecular Weight423.90 g/mol
Exact Mass423.13
IUPAC Nameethyl 2-[[(4R)-4-(4-chlorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1Cc2ccccc2-n2cccc2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN3O3/c1-2-30-21(28)14-25-23(29)27-15-17-6-3-4-7-19(17)26-13-5-8-20(26)22(27)16-9-11-18(24)12-10-16/h3-13,22H,2,14-15H2,1H3,(H,25,29)/t22-/m1/s1
InChIKeyVJQBLSUHORNZOF-JOCHJYFZSA-N
XLogP4.31
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[[(4R)-4-(4-chlorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]acetate with MolForge

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Related Compounds

ethyl 2-[[4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]acetate
CID 50790029
4-(4-chlorophenyl)-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336708
(4R)-4-(4-chlorophenyl)-N-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723806
(4S)-4-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747124
(4R)-4-(4-chlorophenyl)-N-cyclopentyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747147
ethyl 2-[[(7S)-7-(4-chlorophenyl)-14-methyl-17-thia-2,8,14-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carbonyl]amino]acetate
CID 93058539
(4R)-4-(4-chlorophenyl)-N-(3,4-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747121
(4R)-4-(4-chlorophenyl)-N-(2,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747123
(4R)-4-(4-chlorophenyl)-N-(2-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747137
ethyl 2-[4-[[(4S)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]phenyl]acetate
CID 92747198
ethyl 4-[[[(4S)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]methyl]cyclohexane-1-carboxylate
CID 92747232
N-benzyl-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790187

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(4R)-4-(4-chlorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[(4R)-4-(4-chlorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]acetate (CID 92747143) is ethyl 2-[[(4R)-4-(4-chlorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(4R)-4-(4-chlorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(4R)-4-(4-chlorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]acetate is CCOC(=O)CNC(=O)N1Cc2ccccc2-n2cccc2[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[[(4R)-4-(4-chlorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]acetate?
The InChIKey is VJQBLSUHORNZOF-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H22ClN3O3/c1-2-30-21(28)14-25-23(29)27-15-17-6-3-4-7-19(17)26-13-5-8-20(26)22(27)16-9-11-18(24)12-10-16/h3-13,22H,2,14-15H2,1H3,(H,25,29)/t22-/m1/s1.
What are the key properties of ethyl 2-[[(4R)-4-(4-chlorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]acetate?
ethyl 2-[[(4R)-4-(4-chlorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]acetate has a molecular weight of 423.90 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(4R)-4-(4-chlorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]acetate is sourced from PubChem (CID 92747143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).