(6aS)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

C31H41BrN2O5Si — CID 163933839

About (6aS)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

(6aS)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 163933839) has the molecular formula C31H41BrN2O5Si and a molecular weight of 629.67 g/mol. Its IUPAC name is (6aS)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

• Compound Name: (6aS)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
• PubChem CID: 163933839
• Molecular Formula: C31H41BrN2O5Si
• Molecular Weight: 629.67 g/mol
• Exact Mass: 628.20
• IUPAC Name: (6aS)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
• SMILES: COc1cc2c(cc1OCCCCCBr)N(COCC[Si](C)(C)C)C(=O)[C@@H]1CC(c3ccc(C)cc3)=CN1C2=O
• InChI: InChI=1S/C31H41BrN2O5Si/c1-22-9-11-23(12-10-22)24-17-27-31(36)34(21-38-15-16-40(3,4)5)26-19-29(39-14-8-6-7-13-32)28(37-2)18-25(26)30(35)33(27)20-24/h9-12,18-20,27H,6-8,13-17,21H2,1-5H3/t27-/m0/s1
• InChIKey: JUUPWUKPDFDXTN-MHZLTWQESA-N
• XLogP: 6.86
• TPSA: 68.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.67
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?

The IUPAC name of (6aS)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 163933839) is (6aS)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

What is the SMILES notation for (6aS)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?

The canonical SMILES for (6aS)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is COc1cc2c(cc1OCCCCCBr)N(COCC[Si](C)(C)C)C(=O)[C@@H]1CC(c3ccc(C)cc3)=CN1C2=O.

What is the InChIKey of (6aS)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?

The InChIKey is JUUPWUKPDFDXTN-MHZLTWQESA-N. The full InChI is InChI=1S/C31H41BrN2O5Si/c1-22-9-11-23(12-10-22)24-17-27-31(36)34(21-38-15-16-40(3,4)5)26-19-29(39-14-8-6-7-13-32)28(37-2)18-25(26)30(35)33(27)20-24/h9-12,18-20,27H,6-8,13-17,21H2,1-5H3/t27-/m0/s1.

What are the key properties of (6aS)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?

(6aS)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 629.67 g/mol, XLogP of 6.86, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 163933839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).