methyl (6S,8S,9R)-6-(3-methoxy-2-propan-2-yloxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate

C26H30N2O5 — CID 98326858

About methyl (6S,8S,9R)-6-(3-methoxy-2-propan-2-yloxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate

methyl (6S,8S,9R)-6-(3-methoxy-2-propan-2-yloxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate (PubChem CID 98326858) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is methyl (6S,8S,9R)-6-(3-methoxy-2-propan-2-yloxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate.

Molecular Properties

• Compound Name: methyl (6S,8S,9R)-6-(3-methoxy-2-propan-2-yloxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
• PubChem CID: 98326858
• Molecular Formula: C26H30N2O5
• Molecular Weight: 450.54 g/mol
• Exact Mass: 450.22
• IUPAC Name: methyl (6S,8S,9R)-6-(3-methoxy-2-propan-2-yloxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
• SMILES: COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1cccc(OC)c1OC(C)C
• InChI: InChI=1S/C26H30N2O5/c1-14(2)33-25-16(9-8-12-20(25)31-4)23-22-19(27-17-10-6-7-11-18(17)28-23)13-15(3)21(24(22)29)26(30)32-5/h6-12,14-15,21,23,27-28H,13H2,1-5H3/t15-,21+,23+/m1/s1
• InChIKey: FGGYJJIADFVKEI-XFEVJDRUSA-N
• XLogP: 4.71
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.54
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (6S,8S,9R)-6-(3-methoxy-2-propan-2-yloxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate?

The IUPAC name of methyl (6S,8S,9R)-6-(3-methoxy-2-propan-2-yloxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate (CID 98326858) is methyl (6S,8S,9R)-6-(3-methoxy-2-propan-2-yloxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate.

What is the SMILES notation for methyl (6S,8S,9R)-6-(3-methoxy-2-propan-2-yloxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate?

The canonical SMILES for methyl (6S,8S,9R)-6-(3-methoxy-2-propan-2-yloxyphenyl)-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]2c1cccc(OC)c1OC(C)C.

What is the InChIKey of methyl (6S,8S,9R)-6-(3-methoxy-2-propan-2-yloxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate?

The InChIKey is FGGYJJIADFVKEI-XFEVJDRUSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-14(2)33-25-16(9-8-12-20(25)31-4)23-22-19(27-17-10-6-7-11-18(17)28-23)13-15(3)21(24(22)29)26(30)32-5/h6-12,14-15,21,23,27-28H,13H2,1-5H3/t15-,21+,23+/m1/s1.

What are the key properties of methyl (6S,8S,9R)-6-(3-methoxy-2-propan-2-yloxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate?

methyl (6S,8S,9R)-6-(3-methoxy-2-propan-2-yloxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6S,8S,9R)-6-(3-methoxy-2-propan-2-yloxyphenyl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate is sourced from PubChem (CID 98326858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).