2-benzyl-3-hydroxy-3-[2-(methylamino)-3H-benzimidazol-5-yl]isoindol-1-one

C23H20N4O2 — CID 67044467

IUPAC2-benzyl-3-hydroxy-3-[2-(methylamino)-3H-benzimidazol-5-yl]isoindol-1-one
SMILESCNc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C23H20N4O2/c1-24-22-25-19-12-11-16(13-20(19)26-22)23(29)18-10-6-5-9-17(18)21(28)27(23)14-15-7-3-2-4-8-15/h2-13,29H,14H2,1H3,(H2,24,25,26)
InChIKeyWCKJQTNVFAFOSR-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.45
Rot. Bonds4

About 2-benzyl-3-hydroxy-3-[2-(methylamino)-3H-benzimidazol-5-yl]isoindol-1-one

2-benzyl-3-hydroxy-3-[2-(methylamino)-3H-benzimidazol-5-yl]isoindol-1-one (PubChem CID 67044467) has the molecular formula C23H20N4O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 2-benzyl-3-hydroxy-3-[2-(methylamino)-3H-benzimidazol-5-yl]isoindol-1-one.

Molecular Properties

Compound Name2-benzyl-3-hydroxy-3-[2-(methylamino)-3H-benzimidazol-5-yl]isoindol-1-one
PubChem CID67044467
Molecular FormulaC23H20N4O2
Molecular Weight384.44 g/mol
Exact Mass384.16
IUPAC Name2-benzyl-3-hydroxy-3-[2-(methylamino)-3H-benzimidazol-5-yl]isoindol-1-one
SMILESCNc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C23H20N4O2/c1-24-22-25-19-12-11-16(13-20(19)26-22)23(29)18-10-6-5-9-17(18)21(28)27(23)14-15-7-3-2-4-8-15/h2-13,29H,14H2,1H3,(H2,24,25,26)
InChIKeyWCKJQTNVFAFOSR-UHFFFAOYSA-N
XLogP3.45
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-hydroxy-3-[2-(methylamino)-3H-benzimidazol-5-yl]isoindol-1-one?
The IUPAC name of 2-benzyl-3-hydroxy-3-[2-(methylamino)-3H-benzimidazol-5-yl]isoindol-1-one (CID 67044467) is 2-benzyl-3-hydroxy-3-[2-(methylamino)-3H-benzimidazol-5-yl]isoindol-1-one.
What is the SMILES notation for 2-benzyl-3-hydroxy-3-[2-(methylamino)-3H-benzimidazol-5-yl]isoindol-1-one?
The canonical SMILES for 2-benzyl-3-hydroxy-3-[2-(methylamino)-3H-benzimidazol-5-yl]isoindol-1-one is CNc1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1.
What is the InChIKey of 2-benzyl-3-hydroxy-3-[2-(methylamino)-3H-benzimidazol-5-yl]isoindol-1-one?
The InChIKey is WCKJQTNVFAFOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2/c1-24-22-25-19-12-11-16(13-20(19)26-22)23(29)18-10-6-5-9-17(18)21(28)27(23)14-15-7-3-2-4-8-15/h2-13,29H,14H2,1H3,(H2,24,25,26).
What are the key properties of 2-benzyl-3-hydroxy-3-[2-(methylamino)-3H-benzimidazol-5-yl]isoindol-1-one?
2-benzyl-3-hydroxy-3-[2-(methylamino)-3H-benzimidazol-5-yl]isoindol-1-one has a molecular weight of 384.44 g/mol, XLogP of 3.45, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-hydroxy-3-[2-(methylamino)-3H-benzimidazol-5-yl]isoindol-1-one is sourced from PubChem (CID 67044467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).