methyl (6R,8R,9R)-6-(1,3-benzodioxol-5-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate

C23H22N2O5 — CID 11879921

IUPACmethyl (6R,8R,9R)-6-(1,3-benzodioxol-5-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
SMILESCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C23H22N2O5/c1-12-9-16-20(22(26)19(12)23(27)28-2)21(25-15-6-4-3-5-14(15)24-16)13-7-8-17-18(10-13)30-11-29-17/h3-8,10,12,19,21,24-25H,9,11H2,1-2H3/t12-,19-,21-/m1/s1
InChIKeyPTSGEBKUSHICCU-PCFDJQJPSA-N
MW406.44 g/mol
LogP3.65
Rot. Bonds2

About methyl (6R,8R,9R)-6-(1,3-benzodioxol-5-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate

methyl (6R,8R,9R)-6-(1,3-benzodioxol-5-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate (PubChem CID 11879921) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is methyl (6R,8R,9R)-6-(1,3-benzodioxol-5-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate.

Molecular Properties

Compound Namemethyl (6R,8R,9R)-6-(1,3-benzodioxol-5-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
PubChem CID11879921
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Namemethyl (6R,8R,9R)-6-(1,3-benzodioxol-5-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
SMILESCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C23H22N2O5/c1-12-9-16-20(22(26)19(12)23(27)28-2)21(25-15-6-4-3-5-14(15)24-16)13-7-8-17-18(10-13)30-11-29-17/h3-8,10,12,19,21,24-25H,9,11H2,1-2H3/t12-,19-,21-/m1/s1
InChIKeyPTSGEBKUSHICCU-PCFDJQJPSA-N
XLogP3.65
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (6R,8R,9R)-6-(1,3-benzodioxol-5-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate with MolForge

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Related Compounds

methyl (6S,8R,9R)-9-methyl-6-naphthalen-2-yl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 11878229
methyl (6S,8R,9S)-9-methyl-6-(6-nitro-1,3-benzodioxol-5-yl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 41106620
methyl (6R,8S,9R)-9-methyl-6-(6-nitro-1,3-benzodioxol-5-yl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 6554702
methyl (6S,8S,9R)-6-(4-hydroxy-3-methoxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 7225494
methyl 6-(4-hydroxy-3-methoxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 3158407
methyl (6R,8S,9S)-6-(3-bromophenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 1094471
methyl 6-(3-bromo-4-methoxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 2938259
methyl 6-(3-chloro-4-methoxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 2975687
methyl (6S,8S,9S)-6-(3-chloro-4-methoxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 1253530
methyl (6R,8S,9R)-6-(4-ethylphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 1050954
methyl (4R,6R,7S)-4-(1,3-benzodioxol-5-yl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 11892814
methyl (4R,6S,7R)-4-(1,3-benzodioxol-5-yl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 7269202

Frequently Asked Questions

What is the IUPAC name of methyl (6R,8R,9R)-6-(1,3-benzodioxol-5-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate?
The IUPAC name of methyl (6R,8R,9R)-6-(1,3-benzodioxol-5-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate (CID 11879921) is methyl (6R,8R,9R)-6-(1,3-benzodioxol-5-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate.
What is the SMILES notation for methyl (6R,8R,9R)-6-(1,3-benzodioxol-5-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate?
The canonical SMILES for methyl (6R,8R,9R)-6-(1,3-benzodioxol-5-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate is COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc2c(c1)OCO2.
What is the InChIKey of methyl (6R,8R,9R)-6-(1,3-benzodioxol-5-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate?
The InChIKey is PTSGEBKUSHICCU-PCFDJQJPSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-12-9-16-20(22(26)19(12)23(27)28-2)21(25-15-6-4-3-5-14(15)24-16)13-7-8-17-18(10-13)30-11-29-17/h3-8,10,12,19,21,24-25H,9,11H2,1-2H3/t12-,19-,21-/m1/s1.
What are the key properties of methyl (6R,8R,9R)-6-(1,3-benzodioxol-5-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate?
methyl (6R,8R,9R)-6-(1,3-benzodioxol-5-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate has a molecular weight of 406.44 g/mol, XLogP of 3.65, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,8R,9R)-6-(1,3-benzodioxol-5-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate is sourced from PubChem (CID 11879921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).