methyl (6S,8R,9S)-9-methyl-6-(5-methylfuran-2-yl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate

C21H22N2O4 — CID 1045744

IUPACmethyl (6S,8R,9S)-9-methyl-6-(5-methylfuran-2-yl)-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]2c1ccc(C)o1
InChIInChI=1S/C21H22N2O4/c1-11-10-15-18(20(24)17(11)21(25)26-3)19(16-9-8-12(2)27-16)23-14-7-5-4-6-13(14)22-15/h4-9,11,17,19,22-23H,10H2,1-3H3/t11-,17+,19+/m0/s1
InChIKeyPWJCHSLZWDNADW-OWOPXTPDSA-N
MW366.42 g/mol
LogP3.82
Rot. Bonds2

About methyl (6S,8R,9S)-9-methyl-6-(5-methylfuran-2-yl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate

methyl (6S,8R,9S)-9-methyl-6-(5-methylfuran-2-yl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate (PubChem CID 1045744) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is methyl (6S,8R,9S)-9-methyl-6-(5-methylfuran-2-yl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate.

Molecular Properties

Compound Namemethyl (6S,8R,9S)-9-methyl-6-(5-methylfuran-2-yl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
PubChem CID1045744
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Namemethyl (6S,8R,9S)-9-methyl-6-(5-methylfuran-2-yl)-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]2c1ccc(C)o1
InChIInChI=1S/C21H22N2O4/c1-11-10-15-18(20(24)17(11)21(25)26-3)19(16-9-8-12(2)27-16)23-14-7-5-4-6-13(14)22-15/h4-9,11,17,19,22-23H,10H2,1-3H3/t11-,17+,19+/m0/s1
InChIKeyPWJCHSLZWDNADW-OWOPXTPDSA-N
XLogP3.82
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (6S,8R,9S)-9-methyl-6-(5-methylfuran-2-yl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate with MolForge

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Related Compounds

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 (6S,8R,9R)-9-methyl-7-oxo-6-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 1205185
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-naphthalen-1-yl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 11878232
methyl 9-methyl-6-naphthalen-1-yl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 3158371
methyl (6S,8R,9S)-6-(2-bromo-4,5-dimethoxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 41299767
methyl (6R,8S,9R)-6-(2-bromo-4,5-dimethoxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 98326587
methyl (6S,8R,9S)-6-(2,5-difluorophenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 11891148
methyl (6R,8S,9S)-6-(2,3-dichlorophenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 1094461
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 (6R,8S,9R)-6-(2,5-difluorophenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 6974010
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

Frequently Asked Questions

What is the IUPAC name of methyl (6S,8R,9S)-9-methyl-6-(5-methylfuran-2-yl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate?
The IUPAC name of methyl (6S,8R,9S)-9-methyl-6-(5-methylfuran-2-yl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate (CID 1045744) is methyl (6S,8R,9S)-9-methyl-6-(5-methylfuran-2-yl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate.
What is the SMILES notation for methyl (6S,8R,9S)-9-methyl-6-(5-methylfuran-2-yl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate?
The canonical SMILES for methyl (6S,8R,9S)-9-methyl-6-(5-methylfuran-2-yl)-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]2c1ccc(C)o1.
What is the InChIKey of methyl (6S,8R,9S)-9-methyl-6-(5-methylfuran-2-yl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate?
The InChIKey is PWJCHSLZWDNADW-OWOPXTPDSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-11-10-15-18(20(24)17(11)21(25)26-3)19(16-9-8-12(2)27-16)23-14-7-5-4-6-13(14)22-15/h4-9,11,17,19,22-23H,10H2,1-3H3/t11-,17+,19+/m0/s1.
What are the key properties of methyl (6S,8R,9S)-9-methyl-6-(5-methylfuran-2-yl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate?
methyl (6S,8R,9S)-9-methyl-6-(5-methylfuran-2-yl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 3.82, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S,8R,9S)-9-methyl-6-(5-methylfuran-2-yl)-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate is sourced from PubChem (CID 1045744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).