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

C16H14N4O2 — CID 129282780

IUPAC(4R,5S)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol
SMILESO[C@H]1c2nonc2CC[C@H]1[C@@H]1c2ccccc2-c2cncn21
InChIInChI=1S/C16H14N4O2/c21-16-11(5-6-12-14(16)19-22-18-12)15-10-4-2-1-3-9(10)13-7-17-8-20(13)15/h1-4,7-8,11,15-16,21H,5-6H2/t11-,15-,16+/m0/s1
InChIKeyQUTNWXFWWQHIQE-KNXALSJPSA-N
MW294.31 g/mol
LogP2.13
Rot. Bonds1

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

(4R,5S)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol (PubChem CID 129282780) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is (4R,5S)-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(4R,5S)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol
PubChem CID129282780
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name(4R,5S)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol
SMILESO[C@H]1c2nonc2CC[C@H]1[C@@H]1c2ccccc2-c2cncn21
InChIInChI=1S/C16H14N4O2/c21-16-11(5-6-12-14(16)19-22-18-12)15-10-4-2-1-3-9(10)13-7-17-8-20(13)15/h1-4,7-8,11,15-16,21H,5-6H2/t11-,15-,16+/m0/s1
InChIKeyQUTNWXFWWQHIQE-KNXALSJPSA-N
XLogP2.13
TPSA76.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-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 (4R,5S)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol (CID 129282780) is (4R,5S)-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 (4R,5S)-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 (4R,5S)-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.
What is the InChIKey of (4R,5S)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol?
The InChIKey is QUTNWXFWWQHIQE-KNXALSJPSA-N. The full InChI is InChI=1S/C16H14N4O2/c21-16-11(5-6-12-14(16)19-22-18-12)15-10-4-2-1-3-9(10)13-7-17-8-20(13)15/h1-4,7-8,11,15-16,21H,5-6H2/t11-,15-,16+/m0/s1.
What are the key properties of (4R,5S)-5-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-4-ol?
(4R,5S)-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 294.31 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-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 129282780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).