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

C29H27N3O3 — CID 92748709

IUPACethyl 2-[[(4R)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)N1Cc2ccccc2-n2cccc2[C@H]1c1ccccc1C
InChIInChI=1S/C29H27N3O3/c1-3-35-28(33)23-14-7-8-15-24(23)30-29(34)32-19-21-12-5-9-16-25(21)31-18-10-17-26(31)27(32)22-13-6-4-11-20(22)2/h4-18,27H,3,19H2,1-2H3,(H,30,34)/t27-/m1/s1
InChIKeyOTBSGUMUKGERMA-HHHXNRCGSA-N
MW465.55 g/mol
LogP6.10
Rot. Bonds4

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

ethyl 2-[[(4R)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate (PubChem CID 92748709) has the molecular formula C29H27N3O3 and a molecular weight of 465.55 g/mol. Its IUPAC name is ethyl 2-[[(4R)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[(4R)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate
PubChem CID92748709
Molecular FormulaC29H27N3O3
Molecular Weight465.55 g/mol
Exact Mass465.21
IUPAC Nameethyl 2-[[(4R)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)N1Cc2ccccc2-n2cccc2[C@H]1c1ccccc1C
InChIInChI=1S/C29H27N3O3/c1-3-35-28(33)23-14-7-8-15-24(23)30-29(34)32-19-21-12-5-9-16-25(21)31-18-10-17-26(31)27(32)22-13-6-4-11-20(22)2/h4-18,27H,3,19H2,1-2H3,(H,30,34)/t27-/m1/s1
InChIKeyOTBSGUMUKGERMA-HHHXNRCGSA-N
XLogP6.10
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[[(4S)-4-(2-chlorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate
CID 92748634
ethyl 2-[[4-(3,5-difluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate
CID 46337084
(4S)-4-(2-methylphenyl)-N-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748688
(4S)-N-(2,4-dimethylphenyl)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748733
4-(4-ethoxyphenyl)-N-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336768
(4S)-N-(3-ethoxypropyl)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748751
(4R)-4-(4-ethoxyphenyl)-N-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747277
ethyl 2-[1-[[(4S)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]cyclohexyl]acetate
CID 92724199
(4S)-N-cyclopentyl-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748747
(4S)-N-(2,3-dimethylphenyl)-4-ethyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747528
(4R)-4-(2-methylphenyl)-N-(3-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724198
(4R)-N-(2-ethoxyphenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748409

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(4R)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[(4R)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate (CID 92748709) is ethyl 2-[[(4R)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[(4R)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[(4R)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)N1Cc2ccccc2-n2cccc2[C@H]1c1ccccc1C.
What is the InChIKey of ethyl 2-[[(4R)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate?
The InChIKey is OTBSGUMUKGERMA-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H27N3O3/c1-3-35-28(33)23-14-7-8-15-24(23)30-29(34)32-19-21-12-5-9-16-25(21)31-18-10-17-26(31)27(32)22-13-6-4-11-20(22)2/h4-18,27H,3,19H2,1-2H3,(H,30,34)/t27-/m1/s1.
What are the key properties of ethyl 2-[[(4R)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate?
ethyl 2-[[(4R)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate has a molecular weight of 465.55 g/mol, XLogP of 6.10, 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-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 92748709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).