(6aR)-8-(4-ethylphenyl)-2-methoxy-3-tri(propan-2-yl)silyloxy-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one

C31H43NO3Si — CID 164982676

About (6aR)-8-(4-ethylphenyl)-2-methoxy-3-tri(propan-2-yl)silyloxy-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one

(6aR)-8-(4-ethylphenyl)-2-methoxy-3-tri(propan-2-yl)silyloxy-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one (PubChem CID 164982676) has the molecular formula C31H43NO3Si and a molecular weight of 505.78 g/mol. Its IUPAC name is (6aR)-8-(4-ethylphenyl)-2-methoxy-3-tri(propan-2-yl)silyloxy-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one.

Molecular Properties

• Compound Name: (6aR)-8-(4-ethylphenyl)-2-methoxy-3-tri(propan-2-yl)silyloxy-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one
• PubChem CID: 164982676
• Molecular Formula: C31H43NO3Si
• Molecular Weight: 505.78 g/mol
• Exact Mass: 505.30
• IUPAC Name: (6aR)-8-(4-ethylphenyl)-2-methoxy-3-tri(propan-2-yl)silyloxy-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one
• SMILES: CCc1ccc(C2=CN3C(=O)c4cc(OC)c(O[Si](C(C)C)(C(C)C)C(C)C)cc4CC[C@@H]3C2)cc1
• InChI: InChI=1S/C31H43NO3Si/c1-9-23-10-12-24(13-11-23)26-16-27-15-14-25-17-30(35-36(20(2)3,21(4)5)22(6)7)29(34-8)18-28(25)31(33)32(27)19-26/h10-13,17-22,27H,9,14-16H2,1-8H3/t27-/m1/s1
• InChIKey: HOTKAWGMCLJNKC-HHHXNRCGSA-N
• XLogP: 8.01
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.78
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aR)-8-(4-ethylphenyl)-2-methoxy-3-tri(propan-2-yl)silyloxy-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one?

The IUPAC name of (6aR)-8-(4-ethylphenyl)-2-methoxy-3-tri(propan-2-yl)silyloxy-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one (CID 164982676) is (6aR)-8-(4-ethylphenyl)-2-methoxy-3-tri(propan-2-yl)silyloxy-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one.

What is the SMILES notation for (6aR)-8-(4-ethylphenyl)-2-methoxy-3-tri(propan-2-yl)silyloxy-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one?

The canonical SMILES for (6aR)-8-(4-ethylphenyl)-2-methoxy-3-tri(propan-2-yl)silyloxy-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one is CCc1ccc(C2=CN3C(=O)c4cc(OC)c(O[Si](C(C)C)(C(C)C)C(C)C)cc4CC[C@@H]3C2)cc1.

What is the InChIKey of (6aR)-8-(4-ethylphenyl)-2-methoxy-3-tri(propan-2-yl)silyloxy-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one?

The InChIKey is HOTKAWGMCLJNKC-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H43NO3Si/c1-9-23-10-12-24(13-11-23)26-16-27-15-14-25-17-30(35-36(20(2)3,21(4)5)22(6)7)29(34-8)18-28(25)31(33)32(27)19-26/h10-13,17-22,27H,9,14-16H2,1-8H3/t27-/m1/s1.

What are the key properties of (6aR)-8-(4-ethylphenyl)-2-methoxy-3-tri(propan-2-yl)silyloxy-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one?

(6aR)-8-(4-ethylphenyl)-2-methoxy-3-tri(propan-2-yl)silyloxy-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one has a molecular weight of 505.78 g/mol, XLogP of 8.01, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR)-8-(4-ethylphenyl)-2-methoxy-3-tri(propan-2-yl)silyloxy-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepin-11-one is sourced from PubChem (CID 164982676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).