6-[[6-(3-methoxypyrrolidin-1-yl)-1-methyl-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one

C22H23N3O4 — CID 176906849

IUPAC6-[[6-(3-methoxypyrrolidin-1-yl)-1-methyl-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one
SMILESCOC1CCN(c2ccc3c(c2)C(C)N(Cc2ccc4[nH]c(=O)oc4c2)C3=O)C1
InChIInChI=1S/C22H23N3O4/c1-13-18-10-15(24-8-7-16(12-24)28-2)4-5-17(18)21(26)25(13)11-14-3-6-19-20(9-14)29-22(27)23-19/h3-6,9-10,13,16H,7-8,11-12H2,1-2H3,(H,23,27)
InChIKeyFPEWJARCLQULMV-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.06
Rot. Bonds4

About 6-[[6-(3-methoxypyrrolidin-1-yl)-1-methyl-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one

6-[[6-(3-methoxypyrrolidin-1-yl)-1-methyl-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 176906849) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 6-[[6-(3-methoxypyrrolidin-1-yl)-1-methyl-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[[6-(3-methoxypyrrolidin-1-yl)-1-methyl-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one
PubChem CID176906849
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name6-[[6-(3-methoxypyrrolidin-1-yl)-1-methyl-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one
SMILESCOC1CCN(c2ccc3c(c2)C(C)N(Cc2ccc4[nH]c(=O)oc4c2)C3=O)C1
InChIInChI=1S/C22H23N3O4/c1-13-18-10-15(24-8-7-16(12-24)28-2)4-5-17(18)21(26)25(13)11-14-3-6-19-20(9-14)29-22(27)23-19/h3-6,9-10,13,16H,7-8,11-12H2,1-2H3,(H,23,27)
InChIKeyFPEWJARCLQULMV-UHFFFAOYSA-N
XLogP3.06
TPSA78.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-(3-methoxypyrrolidin-1-yl)-1-methyl-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[[6-(3-methoxypyrrolidin-1-yl)-1-methyl-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one (CID 176906849) is 6-[[6-(3-methoxypyrrolidin-1-yl)-1-methyl-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[[6-(3-methoxypyrrolidin-1-yl)-1-methyl-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[[6-(3-methoxypyrrolidin-1-yl)-1-methyl-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one is COC1CCN(c2ccc3c(c2)C(C)N(Cc2ccc4[nH]c(=O)oc4c2)C3=O)C1.
What is the InChIKey of 6-[[6-(3-methoxypyrrolidin-1-yl)-1-methyl-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is FPEWJARCLQULMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-13-18-10-15(24-8-7-16(12-24)28-2)4-5-17(18)21(26)25(13)11-14-3-6-19-20(9-14)29-22(27)23-19/h3-6,9-10,13,16H,7-8,11-12H2,1-2H3,(H,23,27).
What are the key properties of 6-[[6-(3-methoxypyrrolidin-1-yl)-1-methyl-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one?
6-[[6-(3-methoxypyrrolidin-1-yl)-1-methyl-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 393.44 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(3-methoxypyrrolidin-1-yl)-1-methyl-3-oxo-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 176906849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).