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

C29H31FN2O4Si — CID 176906653

IUPAC6-[[1-[(2-fluorophenyl)methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one
SMILESC[Si](C)(C)CCOCn1c(=O)oc2cc(CN3C(=O)c4ccccc4C3Cc3ccccc3F)ccc21
InChIInChI=1S/C29H31FN2O4Si/c1-37(2,3)15-14-35-19-32-25-13-12-20(16-27(25)36-29(32)34)18-31-26(17-21-8-4-7-11-24(21)30)22-9-5-6-10-23(22)28(31)33/h4-13,16,26H,14-15,17-19H2,1-3H3
InChIKeyVZEXOQHXZUHQSJ-UHFFFAOYSA-N
MW518.66 g/mol
LogP5.99
Rot. Bonds9

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

6-[[1-[(2-fluorophenyl)methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one (PubChem CID 176906653) has the molecular formula C29H31FN2O4Si and a molecular weight of 518.66 g/mol. Its IUPAC name is 6-[[1-[(2-fluorophenyl)methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[[1-[(2-fluorophenyl)methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one
PubChem CID176906653
Molecular FormulaC29H31FN2O4Si
Molecular Weight518.66 g/mol
Exact Mass518.20
IUPAC Name6-[[1-[(2-fluorophenyl)methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one
SMILESC[Si](C)(C)CCOCn1c(=O)oc2cc(CN3C(=O)c4ccccc4C3Cc3ccccc3F)ccc21
InChIInChI=1S/C29H31FN2O4Si/c1-37(2,3)15-14-35-19-32-25-13-12-20(16-27(25)36-29(32)34)18-31-26(17-21-8-4-7-11-24(21)30)22-9-5-6-10-23(22)28(31)33/h4-13,16,26H,14-15,17-19H2,1-3H3
InChIKeyVZEXOQHXZUHQSJ-UHFFFAOYSA-N
XLogP5.99
TPSA64.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-[(2-fluorophenyl)methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one?
The IUPAC name of 6-[[1-[(2-fluorophenyl)methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one (CID 176906653) is 6-[[1-[(2-fluorophenyl)methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[[1-[(2-fluorophenyl)methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[[1-[(2-fluorophenyl)methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one is C[Si](C)(C)CCOCn1c(=O)oc2cc(CN3C(=O)c4ccccc4C3Cc3ccccc3F)ccc21.
What is the InChIKey of 6-[[1-[(2-fluorophenyl)methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one?
The InChIKey is VZEXOQHXZUHQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O4Si/c1-37(2,3)15-14-35-19-32-25-13-12-20(16-27(25)36-29(32)34)18-31-26(17-21-8-4-7-11-24(21)30)22-9-5-6-10-23(22)28(31)33/h4-13,16,26H,14-15,17-19H2,1-3H3.
What are the key properties of 6-[[1-[(2-fluorophenyl)methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one?
6-[[1-[(2-fluorophenyl)methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one has a molecular weight of 518.66 g/mol, XLogP of 5.99, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[(2-fluorophenyl)methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 176906653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).