5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-N-(2-methoxyethyl)-1,2-benzoxazole-3-carboxamide

C34H42FN3O5Si — CID 77291052

IUPAC5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-N-(2-methoxyethyl)-1,2-benzoxazole-3-carboxamide
SMILESCOCCNC(=O)c1noc2c(F)c(N3CC(C)OC(C)C3)c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc12
InChIInChI=1S/C34H42FN3O5Si/c1-23-20-38(21-24(2)42-23)31-25(19-28-30(33(39)36-17-18-40-6)37-43-32(28)29(31)35)22-41-44(34(3,4)5,26-13-9-7-10-14-26)27-15-11-8-12-16-27/h7-16,19,23-24H,17-18,20-22H2,1-6H3,(H,36,39)
InChIKeyIPOFKTRCMKQLGG-UHFFFAOYSA-N
MW619.81 g/mol
LogP5.03
Rot. Bonds10

About 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-N-(2-methoxyethyl)-1,2-benzoxazole-3-carboxamide

5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-N-(2-methoxyethyl)-1,2-benzoxazole-3-carboxamide (PubChem CID 77291052) has the molecular formula C34H42FN3O5Si and a molecular weight of 619.81 g/mol. Its IUPAC name is 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-N-(2-methoxyethyl)-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-N-(2-methoxyethyl)-1,2-benzoxazole-3-carboxamide
PubChem CID77291052
Molecular FormulaC34H42FN3O5Si
Molecular Weight619.81 g/mol
Exact Mass619.29
IUPAC Name5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-N-(2-methoxyethyl)-1,2-benzoxazole-3-carboxamide
SMILESCOCCNC(=O)c1noc2c(F)c(N3CC(C)OC(C)C3)c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc12
InChIInChI=1S/C34H42FN3O5Si/c1-23-20-38(21-24(2)42-23)31-25(19-28-30(33(39)36-17-18-40-6)37-43-32(28)29(31)35)22-41-44(34(3,4)5,26-13-9-7-10-14-26)27-15-11-8-12-16-27/h7-16,19,23-24H,17-18,20-22H2,1-6H3,(H,36,39)
InChIKeyIPOFKTRCMKQLGG-UHFFFAOYSA-N
XLogP5.03
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.81
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-N-(2-methoxyethyl)-1,2-benzoxazole-3-carboxamide?
The IUPAC name of 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-N-(2-methoxyethyl)-1,2-benzoxazole-3-carboxamide (CID 77291052) is 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-N-(2-methoxyethyl)-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-N-(2-methoxyethyl)-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-N-(2-methoxyethyl)-1,2-benzoxazole-3-carboxamide is COCCNC(=O)c1noc2c(F)c(N3CC(C)OC(C)C3)c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc12.
What is the InChIKey of 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-N-(2-methoxyethyl)-1,2-benzoxazole-3-carboxamide?
The InChIKey is IPOFKTRCMKQLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42FN3O5Si/c1-23-20-38(21-24(2)42-23)31-25(19-28-30(33(39)36-17-18-40-6)37-43-32(28)29(31)35)22-41-44(34(3,4)5,26-13-9-7-10-14-26)27-15-11-8-12-16-27/h7-16,19,23-24H,17-18,20-22H2,1-6H3,(H,36,39).
What are the key properties of 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-N-(2-methoxyethyl)-1,2-benzoxazole-3-carboxamide?
5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-N-(2-methoxyethyl)-1,2-benzoxazole-3-carboxamide has a molecular weight of 619.81 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-N-(2-methoxyethyl)-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 77291052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).