(6aS)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aR)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;(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-methyl-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;prop-2-enyl (6aS)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C136H168Br5N9O21Si2 — CID 163933835

About (6aS)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aR)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;(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-methyl-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;prop-2-enyl (6aS)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

(6aS)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aR)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;(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-methyl-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;prop-2-enyl (6aS)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 163933835) has the molecular formula C136H168Br5N9O21Si2 and a molecular weight of 2720.57 g/mol. Its IUPAC name is (6aS)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aR)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;(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-methyl-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;prop-2-enyl (6aS)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: (6aS)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aR)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;(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-methyl-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;prop-2-enyl (6aS)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 163933835
• Molecular Formula: C136H168Br5N9O21Si2
• Molecular Weight: 2720.57 g/mol
• Exact Mass: 2713.78
• IUPAC Name: (6aS)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aR)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;(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-methyl-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;prop-2-enyl (6aS)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=CCOC(=O)N1C[C@@H]2CC(c3ccc(C)cc3)=CN2C(=O)c2cc(OC)c(OCCCCCBr)cc21.COc1cc2c(cc1OCCCCCBr)CC[C@@H]1CC(c3ccc(C)cc3)=CN1C2=O.COc1cc2c(cc1OCCCCCBr)N(COCC[Si](C)(C)C)C(=O)[C@@H]1CC(C)=CN1C2=O.COc1cc2c(cc1OCCCCCBr)N(COCC[Si](C)(C)C)C(=O)[C@@H]1CC(c3ccc(C)cc3)=CN1C2=O.COc1cc2c(cc1OCCCCCBr)N=C[C@@H]1CC(c3ccc(C)cc3)=CN1C2=O
• InChI: InChI=1S/C31H41BrN2O5Si.C29H33BrN2O5.C26H30BrNO3.C25H37BrN2O5Si.C25H27BrN2O3/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;1-4-13-37-29(34)32-19-23-15-22(21-10-8-20(2)9-11-21)18-31(23)28(33)24-16-26(35-3)27(17-25(24)32)36-14-7-5-6-12-30;1-18-6-8-19(9-7-18)21-14-22-11-10-20-15-25(31-13-5-3-4-12-27)24(30-2)16-23(20)26(29)28(22)17-21;1-18-13-21-25(30)28(17-32-11-12-34(3,4)5)20-15-23(33-10-8-6-7-9-26)22(31-2)14-19(20)24(29)27(21)16-18;1-17-6-8-18(9-7-17)19-12-20-15-27-22-14-24(31-11-5-3-4-10-26)23(30-2)13-21(22)25(29)28(20)16-19/h9-12,18-20,27H,6-8,13-17,21H2,1-5H3;4,8-11,16-18,23H,1,5-7,12-15,19H2,2-3H3;6-9,15-17,22H,3-5,10-14H2,1-2H3;14-16,21H,6-13,17H2,1-5H3;6-9,13-16,20H,3-5,10-12H2,1-2H3/t27-;23-;22-;21-;20-/m00100/s1
• InChIKey: RKZMGEDXQDPWOB-OSFGYVNLSA-N
• XLogP: 30.69
• TPSA: 294.83 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 51
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2720.57
LogP ≤ 5	30.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aR)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;(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-methyl-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;prop-2-enyl (6aS)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of (6aS)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aR)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;(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-methyl-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;prop-2-enyl (6aS)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 163933835) is (6aS)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aR)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;(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-methyl-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;prop-2-enyl (6aS)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for (6aS)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aR)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;(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-methyl-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;prop-2-enyl (6aS)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for (6aS)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aR)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;(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-methyl-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;prop-2-enyl (6aS)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C=CCOC(=O)N1C[C@@H]2CC(c3ccc(C)cc3)=CN2C(=O)c2cc(OC)c(OCCCCCBr)cc21.COc1cc2c(cc1OCCCCCBr)CC[C@@H]1CC(c3ccc(C)cc3)=CN1C2=O.COc1cc2c(cc1OCCCCCBr)N(COCC[Si](C)(C)C)C(=O)[C@@H]1CC(C)=CN1C2=O.COc1cc2c(cc1OCCCCCBr)N(COCC[Si](C)(C)C)C(=O)[C@@H]1CC(c3ccc(C)cc3)=CN1C2=O.COc1cc2c(cc1OCCCCCBr)N=C[C@@H]1CC(c3ccc(C)cc3)=CN1C2=O.

What is the InChIKey of (6aS)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aR)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;(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-methyl-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;prop-2-enyl (6aS)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is RKZMGEDXQDPWOB-OSFGYVNLSA-N. The full InChI is InChI=1S/C31H41BrN2O5Si.C29H33BrN2O5.C26H30BrNO3.C25H37BrN2O5Si.C25H27BrN2O3/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;1-4-13-37-29(34)32-19-23-15-22(21-10-8-20(2)9-11-21)18-31(23)28(33)24-16-26(35-3)27(17-25(24)32)36-14-7-5-6-12-30;1-18-6-8-19(9-7-18)21-14-22-11-10-20-15-25(31-13-5-3-4-12-27)24(30-2)16-23(20)26(29)28(22)17-21;1-18-13-21-25(30)28(17-32-11-12-34(3,4)5)20-15-23(33-10-8-6-7-9-26)22(31-2)14-19(20)24(29)27(21)16-18;1-17-6-8-18(9-7-17)19-12-20-15-27-22-14-24(31-11-5-3-4-10-26)23(30-2)13-21(22)25(29)28(20)16-19/h9-12,18-20,27H,6-8,13-17,21H2,1-5H3;4,8-11,16-18,23H,1,5-7,12-15,19H2,2-3H3;6-9,15-17,22H,3-5,10-14H2,1-2H3;14-16,21H,6-13,17H2,1-5H3;6-9,13-16,20H,3-5,10-12H2,1-2H3/t27-;23-;22-;21-;20-/m00100/s1.

What are the key properties of (6aS)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aR)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;(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-methyl-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;prop-2-enyl (6aS)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

(6aS)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aR)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;(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-methyl-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;prop-2-enyl (6aS)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 2720.57 g/mol, XLogP of 30.69, 51 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;(6aR)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one;(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-methyl-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione;prop-2-enyl (6aS)-3-(5-bromopentoxy)-2-methoxy-8-(4-methylphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 163933835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).