(4S,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4R,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4S,5R)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4S,5S)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4R,5R)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4S,5R)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4R,5R)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol

C112H98N28O14 — CID 158369245

About (4S,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4R,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4S,5R)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4S,5S)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4R,5R)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4S,5R)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4R,5R)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol

(4S,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4R,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4S,5R)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4S,5S)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4R,5R)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4S,5R)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4R,5R)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol (PubChem CID 158369245) has the molecular formula C112H98N28O14 and a molecular weight of 2060.20 g/mol. Its IUPAC name is (4S,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4R,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4S,5R)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4S,5S)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4R,5R)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4S,5R)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4R,5R)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol.

Molecular Properties

• Compound Name: (4S,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4R,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4S,5R)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4S,5S)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4R,5R)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4S,5R)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4R,5R)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol
• PubChem CID: 158369245
• Molecular Formula: C112H98N28O14
• Molecular Weight: 2060.20 g/mol
• Exact Mass: 2058.78
• IUPAC Name: (4S,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4R,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4S,5R)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4S,5S)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4R,5R)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4S,5R)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4R,5R)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol
• SMILES: O[C@@H]1c2nonc2CC[C@@H]1[C@@H]1c2ccccc2-c2cncn21.O[C@@H]1c2nonc2CC[C@@H]1[C@H]1c2ccccc2-c2cncn21.O[C@@H]1c2nonc2CC[C@H]1[C@@H]1c2ccccc2-c2cncn21.O[C@@H]1c2nonc2CC[C@H]1[C@H]1c2ccccc2-c2cncn21.O[C@H]1c2nonc2CC[C@@H]1[C@@H]1c2ccccc2-c2cncn21.O[C@H]1c2nonc2CC[C@@H]1[C@H]1c2ccccc2-c2cncn21.O[C@H]1c2nonc2CC[C@H]1[C@H]1c2ccccc2-c2cncn21
• InChI: InChI=1S/7C16H14N4O2/c7*21-16-11(5-6-12-14(16)19-22-18-12)15-10-4-2-1-3-9(10)13-7-17-8-20(13)15/h7*1-4,7-8,11,15-16,21H,5-6H2/t2*11-,15+,16+;2*11-,15+,16-;11-,15-,16+;2*11-,15-,16-/m1010110/s1
• InChIKey: GUKHZJXSJZIPTF-ZKTOQPJOSA-N
• XLogP: 14.92
• TPSA: 538.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 42
• Rotatable Bonds: 7
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2060.20
LogP ≤ 5	14.92
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	42

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4R,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4S,5R)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4S,5S)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4R,5R)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4S,5R)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4R,5R)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol?

The IUPAC name of (4S,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4R,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4S,5R)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4S,5S)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4R,5R)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4S,5R)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4R,5R)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol (CID 158369245) is (4S,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4R,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4S,5R)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4S,5S)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4R,5R)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4S,5R)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4R,5R)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol.

What is the SMILES notation for (4S,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4R,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4S,5R)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4S,5S)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4R,5R)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4S,5R)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4R,5R)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol?

The canonical SMILES for (4S,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4R,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4S,5R)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4S,5S)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4R,5R)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4S,5R)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4R,5R)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol is O[C@@H]1c2nonc2CC[C@@H]1[C@@H]1c2ccccc2-c2cncn21.O[C@@H]1c2nonc2CC[C@@H]1[C@H]1c2ccccc2-c2cncn21.O[C@@H]1c2nonc2CC[C@H]1[C@@H]1c2ccccc2-c2cncn21.O[C@@H]1c2nonc2CC[C@H]1[C@H]1c2ccccc2-c2cncn21.O[C@H]1c2nonc2CC[C@@H]1[C@@H]1c2ccccc2-c2cncn21.O[C@H]1c2nonc2CC[C@@H]1[C@H]1c2ccccc2-c2cncn21.O[C@H]1c2nonc2CC[C@H]1[C@H]1c2ccccc2-c2cncn21.

What is the InChIKey of (4S,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4R,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4S,5R)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4S,5S)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4R,5R)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4S,5R)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4R,5R)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol?

The InChIKey is GUKHZJXSJZIPTF-ZKTOQPJOSA-N. The full InChI is InChI=1S/7C16H14N4O2/c7*21-16-11(5-6-12-14(16)19-22-18-12)15-10-4-2-1-3-9(10)13-7-17-8-20(13)15/h7*1-4,7-8,11,15-16,21H,5-6H2/t2*11-,15+,16+;2*11-,15+,16-;11-,15-,16+;2*11-,15-,16-/m1010110/s1.

What are the key properties of (4S,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4R,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4S,5R)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4S,5S)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4R,5R)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4S,5R)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4R,5R)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol?

(4S,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4R,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4S,5R)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4S,5S)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4R,5R)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4S,5R)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4R,5R)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol has a molecular weight of 2060.20 g/mol, XLogP of 14.92, 7 rotatable bonds, 7 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4R,5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4S,5R)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4S,5S)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4R,5R)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4S,5R)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol;(4R,5R)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol is sourced from PubChem (CID 158369245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).