6-(1-hydroxy-3-oxo-2-piperidin-4-ylisoindol-1-yl)-4H-1,4-benzoxazin-3-one

C21H21N3O4 — CID 67045141

IUPAC6-(1-hydroxy-3-oxo-2-piperidin-4-ylisoindol-1-yl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C3(O)c4ccccc4C(=O)N3C3CCNCC3)cc2N1
InChIInChI=1S/C21H21N3O4/c25-19-12-28-18-6-5-13(11-17(18)23-19)21(27)16-4-2-1-3-15(16)20(26)24(21)14-7-9-22-10-8-14/h1-6,11,14,22,27H,7-10,12H2,(H,23,25)
InChIKeyLQZJCFXJMJHXNY-UHFFFAOYSA-N
MW379.42 g/mol
LogP1.42
Rot. Bonds2

About 6-(1-hydroxy-3-oxo-2-piperidin-4-ylisoindol-1-yl)-4H-1,4-benzoxazin-3-one

6-(1-hydroxy-3-oxo-2-piperidin-4-ylisoindol-1-yl)-4H-1,4-benzoxazin-3-one (PubChem CID 67045141) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 6-(1-hydroxy-3-oxo-2-piperidin-4-ylisoindol-1-yl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(1-hydroxy-3-oxo-2-piperidin-4-ylisoindol-1-yl)-4H-1,4-benzoxazin-3-one
PubChem CID67045141
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name6-(1-hydroxy-3-oxo-2-piperidin-4-ylisoindol-1-yl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C3(O)c4ccccc4C(=O)N3C3CCNCC3)cc2N1
InChIInChI=1S/C21H21N3O4/c25-19-12-28-18-6-5-13(11-17(18)23-19)21(27)16-4-2-1-3-15(16)20(26)24(21)14-7-9-22-10-8-14/h1-6,11,14,22,27H,7-10,12H2,(H,23,25)
InChIKeyLQZJCFXJMJHXNY-UHFFFAOYSA-N
XLogP1.42
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxy-3-oxo-2-piperidin-4-ylisoindol-1-yl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(1-hydroxy-3-oxo-2-piperidin-4-ylisoindol-1-yl)-4H-1,4-benzoxazin-3-one (CID 67045141) is 6-(1-hydroxy-3-oxo-2-piperidin-4-ylisoindol-1-yl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(1-hydroxy-3-oxo-2-piperidin-4-ylisoindol-1-yl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(1-hydroxy-3-oxo-2-piperidin-4-ylisoindol-1-yl)-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3C3CCNCC3)cc2N1.
What is the InChIKey of 6-(1-hydroxy-3-oxo-2-piperidin-4-ylisoindol-1-yl)-4H-1,4-benzoxazin-3-one?
The InChIKey is LQZJCFXJMJHXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c25-19-12-28-18-6-5-13(11-17(18)23-19)21(27)16-4-2-1-3-15(16)20(26)24(21)14-7-9-22-10-8-14/h1-6,11,14,22,27H,7-10,12H2,(H,23,25).
What are the key properties of 6-(1-hydroxy-3-oxo-2-piperidin-4-ylisoindol-1-yl)-4H-1,4-benzoxazin-3-one?
6-(1-hydroxy-3-oxo-2-piperidin-4-ylisoindol-1-yl)-4H-1,4-benzoxazin-3-one has a molecular weight of 379.42 g/mol, XLogP of 1.42, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-hydroxy-3-oxo-2-piperidin-4-ylisoindol-1-yl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 67045141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).