tert-butyl N-[4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepan-1-yl]sulfonylcarbamate;4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepane-1-sulfonamide;2,2,2-trifluoro-1-[4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepan-1-yl]ethanone

C55H66F3N11O10S2 — CID 158865112

About tert-butyl N-[4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepan-1-yl]sulfonylcarbamate;4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepane-1-sulfonamide;2,2,2-trifluoro-1-[4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepan-1-yl]ethanone

tert-butyl N-[4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepan-1-yl]sulfonylcarbamate;4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepane-1-sulfonamide;2,2,2-trifluoro-1-[4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepan-1-yl]ethanone (PubChem CID 158865112) has the molecular formula C55H66F3N11O10S2 and a molecular weight of 1162.33 g/mol. Its IUPAC name is tert-butyl N-[4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepan-1-yl]sulfonylcarbamate;4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepane-1-sulfonamide;2,2,2-trifluoro-1-[4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepan-1-yl]ethanone.

Molecular Properties

• Compound Name: tert-butyl N-[4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepan-1-yl]sulfonylcarbamate;4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepane-1-sulfonamide;2,2,2-trifluoro-1-[4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepan-1-yl]ethanone
• PubChem CID: 158865112
• Molecular Formula: C55H66F3N11O10S2
• Molecular Weight: 1162.33 g/mol
• Exact Mass: 1161.44
• IUPAC Name: tert-butyl N-[4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepan-1-yl]sulfonylcarbamate;4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepane-1-sulfonamide;2,2,2-trifluoro-1-[4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepan-1-yl]ethanone
• SMILES: CC(C)(C)OC(=O)NS(=O)(=O)N1CCC(O)C(C2c3ccccc3-c3cncn32)CC1.NS(=O)(=O)N1CCC(O)C(C2c3ccccc3-c3cncn32)CC1.O=C(N1CCC(O)C(C2c3ccccc3-c3cncn32)CC1)C(F)(F)F
• InChI: InChI=1S/C21H28N4O5S.C18H18F3N3O2.C16H20N4O3S/c1-21(2,3)30-20(27)23-31(28,29)24-10-8-16(18(26)9-11-24)19-15-7-5-4-6-14(15)17-12-22-13-25(17)19;19-18(20,21)17(26)23-7-5-13(15(25)6-8-23)16-12-4-2-1-3-11(12)14-9-22-10-24(14)16;17-24(22,23)19-7-5-13(15(21)6-8-19)16-12-4-2-1-3-11(12)14-9-18-10-20(14)16/h4-7,12-13,16,18-19,26H,8-11H2,1-3H3,(H,23,27);1-4,9-10,13,15-16,25H,5-8H2;1-4,9-10,13,15-16,21H,5-8H2,(H2,17,22,23)
• InChIKey: JBDAOJXNTPJHLT-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 273.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1162.33
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepan-1-yl]sulfonylcarbamate;4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepane-1-sulfonamide;2,2,2-trifluoro-1-[4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepan-1-yl]ethanone?

The IUPAC name of tert-butyl N-[4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepan-1-yl]sulfonylcarbamate;4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepane-1-sulfonamide;2,2,2-trifluoro-1-[4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepan-1-yl]ethanone (CID 158865112) is tert-butyl N-[4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepan-1-yl]sulfonylcarbamate;4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepane-1-sulfonamide;2,2,2-trifluoro-1-[4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepan-1-yl]ethanone.

What is the SMILES notation for tert-butyl N-[4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepan-1-yl]sulfonylcarbamate;4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepane-1-sulfonamide;2,2,2-trifluoro-1-[4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepan-1-yl]ethanone?

The canonical SMILES for tert-butyl N-[4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepan-1-yl]sulfonylcarbamate;4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepane-1-sulfonamide;2,2,2-trifluoro-1-[4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepan-1-yl]ethanone is CC(C)(C)OC(=O)NS(=O)(=O)N1CCC(O)C(C2c3ccccc3-c3cncn32)CC1.NS(=O)(=O)N1CCC(O)C(C2c3ccccc3-c3cncn32)CC1.O=C(N1CCC(O)C(C2c3ccccc3-c3cncn32)CC1)C(F)(F)F.

What is the InChIKey of tert-butyl N-[4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepan-1-yl]sulfonylcarbamate;4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepane-1-sulfonamide;2,2,2-trifluoro-1-[4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepan-1-yl]ethanone?

The InChIKey is JBDAOJXNTPJHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5S.C18H18F3N3O2.C16H20N4O3S/c1-21(2,3)30-20(27)23-31(28,29)24-10-8-16(18(26)9-11-24)19-15-7-5-4-6-14(15)17-12-22-13-25(17)19;19-18(20,21)17(26)23-7-5-13(15(25)6-8-23)16-12-4-2-1-3-11(12)14-9-22-10-24(14)16;17-24(22,23)19-7-5-13(15(21)6-8-19)16-12-4-2-1-3-11(12)14-9-18-10-20(14)16/h4-7,12-13,16,18-19,26H,8-11H2,1-3H3,(H,23,27);1-4,9-10,13,15-16,25H,5-8H2;1-4,9-10,13,15-16,21H,5-8H2,(H2,17,22,23).

What are the key properties of tert-butyl N-[4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepan-1-yl]sulfonylcarbamate;4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepane-1-sulfonamide;2,2,2-trifluoro-1-[4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepan-1-yl]ethanone?

tert-butyl N-[4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepan-1-yl]sulfonylcarbamate;4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepane-1-sulfonamide;2,2,2-trifluoro-1-[4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepan-1-yl]ethanone has a molecular weight of 1162.33 g/mol, XLogP of 5.64, 6 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepan-1-yl]sulfonylcarbamate;4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepane-1-sulfonamide;2,2,2-trifluoro-1-[4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepan-1-yl]ethanone is sourced from PubChem (CID 158865112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).