1-[(9R)-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-iodo-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepin-3-yl]-2,2,2-trifluoroethanone

C19H29F3INO2Si — CID 53360447

About 1-[(9R)-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-iodo-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepin-3-yl]-2,2,2-trifluoroethanone

1-[(9R)-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-iodo-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepin-3-yl]-2,2,2-trifluoroethanone (PubChem CID 53360447) has the molecular formula C19H29F3INO2Si and a molecular weight of 515.43 g/mol. Its IUPAC name is 1-[(9R)-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-iodo-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepin-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[(9R)-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-iodo-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepin-3-yl]-2,2,2-trifluoroethanone
• PubChem CID: 53360447
• Molecular Formula: C19H29F3INO2Si
• Molecular Weight: 515.43 g/mol
• Exact Mass: 515.10
• IUPAC Name: 1-[(9R)-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-iodo-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepin-3-yl]-2,2,2-trifluoroethanone
• SMILES: CC(C)(C)[Si](C)(C)OCC[C@H]1CCCCn2c(C(=O)C(F)(F)F)cc(I)c21
• InChI: InChI=1S/C19H29F3INO2Si/c1-18(2,3)27(4,5)26-11-9-13-8-6-7-10-24-15(12-14(23)16(13)24)17(25)19(20,21)22/h12-13H,6-11H2,1-5H3/t13-/m1/s1
• InChIKey: KGZXNKFQKBMGQF-CYBMUJFWSA-N
• XLogP: 6.52
• TPSA: 31.23 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.43
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(9R)-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-iodo-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepin-3-yl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[(9R)-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-iodo-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepin-3-yl]-2,2,2-trifluoroethanone (CID 53360447) is 1-[(9R)-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-iodo-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepin-3-yl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[(9R)-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-iodo-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepin-3-yl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[(9R)-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-iodo-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepin-3-yl]-2,2,2-trifluoroethanone is CC(C)(C)[Si](C)(C)OCC[C@H]1CCCCn2c(C(=O)C(F)(F)F)cc(I)c21.

What is the InChIKey of 1-[(9R)-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-iodo-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepin-3-yl]-2,2,2-trifluoroethanone?

The InChIKey is KGZXNKFQKBMGQF-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H29F3INO2Si/c1-18(2,3)27(4,5)26-11-9-13-8-6-7-10-24-15(12-14(23)16(13)24)17(25)19(20,21)22/h12-13H,6-11H2,1-5H3/t13-/m1/s1.

What are the key properties of 1-[(9R)-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-iodo-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepin-3-yl]-2,2,2-trifluoroethanone?

1-[(9R)-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-iodo-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepin-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 515.43 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(9R)-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-iodo-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepin-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 53360447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).