tert-butyl 4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepane-1-carboxylate;tert-butyl 8-oxa-4-azabicyclo[5.1.0]octane-4-carboxylate;tert-butyl 2,3,6,7-tetrahydroazepine-1-carboxylate;5H-imidazo[5,1-a]isoindole;5-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylsulfonylazepan-4-ol;2,2,2-trifluoro-1-[4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepan-1-yl]ethanone

C88H112F3N13O13S — CID 159410769

About tert-butyl 4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepane-1-carboxylate;tert-butyl 8-oxa-4-azabicyclo[5.1.0]octane-4-carboxylate;tert-butyl 2,3,6,7-tetrahydroazepine-1-carboxylate;5H-imidazo[5,1-a]isoindole;5-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylsulfonylazepan-4-ol;2,2,2-trifluoro-1-[4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepan-1-yl]ethanone

tert-butyl 4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepane-1-carboxylate;tert-butyl 8-oxa-4-azabicyclo[5.1.0]octane-4-carboxylate;tert-butyl 2,3,6,7-tetrahydroazepine-1-carboxylate;5H-imidazo[5,1-a]isoindole;5-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylsulfonylazepan-4-ol;2,2,2-trifluoro-1-[4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepan-1-yl]ethanone (PubChem CID 159410769) has the molecular formula C88H112F3N13O13S and a molecular weight of 1649.00 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepane-1-carboxylate;tert-butyl 8-oxa-4-azabicyclo[5.1.0]octane-4-carboxylate;tert-butyl 2,3,6,7-tetrahydroazepine-1-carboxylate;5H-imidazo[5,1-a]isoindole;5-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylsulfonylazepan-4-ol;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 4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepane-1-carboxylate;tert-butyl 8-oxa-4-azabicyclo[5.1.0]octane-4-carboxylate;tert-butyl 2,3,6,7-tetrahydroazepine-1-carboxylate;5H-imidazo[5,1-a]isoindole;5-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylsulfonylazepan-4-ol;2,2,2-trifluoro-1-[4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepan-1-yl]ethanone
• PubChem CID: 159410769
• Molecular Formula: C88H112F3N13O13S
• Molecular Weight: 1649.00 g/mol
• Exact Mass: 1647.82
• IUPAC Name: tert-butyl 4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepane-1-carboxylate;tert-butyl 8-oxa-4-azabicyclo[5.1.0]octane-4-carboxylate;tert-butyl 2,3,6,7-tetrahydroazepine-1-carboxylate;5H-imidazo[5,1-a]isoindole;5-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylsulfonylazepan-4-ol;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)N1CCC(O)C(C2c3ccccc3-c3cncn32)CC1.CC(C)(C)OC(=O)N1CCC2OC2CC1.CC(C)(C)OC(=O)N1CCC=CCC1.CS(=O)(=O)N1CCC(O)C(C2c3ccccc3-c3cncn32)CC1.O=C(N1CCC(O)C(C2c3ccccc3-c3cncn32)CC1)C(F)(F)F.c1ccc2c(c1)Cn1cncc1-2
• InChI: InChI=1S/C21H27N3O3.C18H18F3N3O2.C17H21N3O3S.C11H19NO3.C11H19NO2.C10H8N2/c1-21(2,3)27-20(26)23-10-8-16(18(25)9-11-23)19-15-7-5-4-6-14(15)17-12-22-13-24(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;1-24(22,23)19-8-6-14(16(21)7-9-19)17-13-5-3-2-4-12(13)15-10-18-11-20(15)17;1-11(2,3)15-10(13)12-6-4-8-9(14-8)5-7-12;1-11(2,3)14-10(13)12-8-6-4-5-7-9-12;1-2-4-9-8(3-1)6-12-7-11-5-10(9)12/h4-7,12-13,16,18-19,25H,8-11H2,1-3H3;1-4,9-10,13,15-16,25H,5-8H2;2-5,10-11,14,16-17,21H,6-9H2,1H3;8-9H,4-7H2,1-3H3;4-5H,6-9H2,1-3H3;1-5,7H,6H2
• InChIKey: LONXBTFQKAKMCW-UHFFFAOYSA-N
• XLogP: 13.83
• TPSA: 290.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 4
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1649.00
LogP ≤ 5	13.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepane-1-carboxylate;tert-butyl 8-oxa-4-azabicyclo[5.1.0]octane-4-carboxylate;tert-butyl 2,3,6,7-tetrahydroazepine-1-carboxylate;5H-imidazo[5,1-a]isoindole;5-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylsulfonylazepan-4-ol;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 4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepane-1-carboxylate;tert-butyl 8-oxa-4-azabicyclo[5.1.0]octane-4-carboxylate;tert-butyl 2,3,6,7-tetrahydroazepine-1-carboxylate;5H-imidazo[5,1-a]isoindole;5-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylsulfonylazepan-4-ol;2,2,2-trifluoro-1-[4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepan-1-yl]ethanone (CID 159410769) is tert-butyl 4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepane-1-carboxylate;tert-butyl 8-oxa-4-azabicyclo[5.1.0]octane-4-carboxylate;tert-butyl 2,3,6,7-tetrahydroazepine-1-carboxylate;5H-imidazo[5,1-a]isoindole;5-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylsulfonylazepan-4-ol;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 4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepane-1-carboxylate;tert-butyl 8-oxa-4-azabicyclo[5.1.0]octane-4-carboxylate;tert-butyl 2,3,6,7-tetrahydroazepine-1-carboxylate;5H-imidazo[5,1-a]isoindole;5-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylsulfonylazepan-4-ol;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 4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepane-1-carboxylate;tert-butyl 8-oxa-4-azabicyclo[5.1.0]octane-4-carboxylate;tert-butyl 2,3,6,7-tetrahydroazepine-1-carboxylate;5H-imidazo[5,1-a]isoindole;5-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylsulfonylazepan-4-ol;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)N1CCC(O)C(C2c3ccccc3-c3cncn32)CC1.CC(C)(C)OC(=O)N1CCC2OC2CC1.CC(C)(C)OC(=O)N1CCC=CCC1.CS(=O)(=O)N1CCC(O)C(C2c3ccccc3-c3cncn32)CC1.O=C(N1CCC(O)C(C2c3ccccc3-c3cncn32)CC1)C(F)(F)F.c1ccc2c(c1)Cn1cncc1-2.

What is the InChIKey of tert-butyl 4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepane-1-carboxylate;tert-butyl 8-oxa-4-azabicyclo[5.1.0]octane-4-carboxylate;tert-butyl 2,3,6,7-tetrahydroazepine-1-carboxylate;5H-imidazo[5,1-a]isoindole;5-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylsulfonylazepan-4-ol;2,2,2-trifluoro-1-[4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepan-1-yl]ethanone?

The InChIKey is LONXBTFQKAKMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3.C18H18F3N3O2.C17H21N3O3S.C11H19NO3.C11H19NO2.C10H8N2/c1-21(2,3)27-20(26)23-10-8-16(18(25)9-11-23)19-15-7-5-4-6-14(15)17-12-22-13-24(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;1-24(22,23)19-8-6-14(16(21)7-9-19)17-13-5-3-2-4-12(13)15-10-18-11-20(15)17;1-11(2,3)15-10(13)12-6-4-8-9(14-8)5-7-12;1-11(2,3)14-10(13)12-8-6-4-5-7-9-12;1-2-4-9-8(3-1)6-12-7-11-5-10(9)12/h4-7,12-13,16,18-19,25H,8-11H2,1-3H3;1-4,9-10,13,15-16,25H,5-8H2;2-5,10-11,14,16-17,21H,6-9H2,1H3;8-9H,4-7H2,1-3H3;4-5H,6-9H2,1-3H3;1-5,7H,6H2.

What are the key properties of tert-butyl 4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepane-1-carboxylate;tert-butyl 8-oxa-4-azabicyclo[5.1.0]octane-4-carboxylate;tert-butyl 2,3,6,7-tetrahydroazepine-1-carboxylate;5H-imidazo[5,1-a]isoindole;5-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylsulfonylazepan-4-ol;2,2,2-trifluoro-1-[4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepan-1-yl]ethanone?

tert-butyl 4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepane-1-carboxylate;tert-butyl 8-oxa-4-azabicyclo[5.1.0]octane-4-carboxylate;tert-butyl 2,3,6,7-tetrahydroazepine-1-carboxylate;5H-imidazo[5,1-a]isoindole;5-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylsulfonylazepan-4-ol;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 1649.00 g/mol, XLogP of 13.83, 4 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-hydroxy-5-(5H-imidazo[5,1-a]isoindol-5-yl)azepane-1-carboxylate;tert-butyl 8-oxa-4-azabicyclo[5.1.0]octane-4-carboxylate;tert-butyl 2,3,6,7-tetrahydroazepine-1-carboxylate;5H-imidazo[5,1-a]isoindole;5-(5H-imidazo[5,1-a]isoindol-5-yl)-1-methylsulfonylazepan-4-ol;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 159410769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).