N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluoro-3-[3-methoxy-8-(methoxymethoxy)-6-(oxan-2-yloxymethyl)quinoxalin-2-yl]-N-methylbenzamide

C33H46FN3O7Si — CID 58592633

IUPACN-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluoro-3-[3-methoxy-8-(methoxymethoxy)-6-(oxan-2-yloxymethyl)quinoxalin-2-yl]-N-methylbenzamide
SMILESCOCOc1cc(COC2CCCCO2)cc2nc(OC)c(-c3cccc(C(=O)N(C)CCO[Si](C)(C)C(C)(C)C)c3F)nc12
InChIInChI=1S/C33H46FN3O7Si/c1-33(2,3)45(7,8)44-17-15-37(4)32(38)24-13-11-12-23(28(24)34)29-31(40-6)35-25-18-22(20-42-27-14-9-10-16-41-27)19-26(30(25)36-29)43-21-39-5/h11-13,18-19,27H,9-10,14-17,20-21H2,1-8H3
InChIKeySTSFSSWLGDEISG-UHFFFAOYSA-N
MW643.83 g/mol
LogP6.56
Rot. Bonds13

About N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluoro-3-[3-methoxy-8-(methoxymethoxy)-6-(oxan-2-yloxymethyl)quinoxalin-2-yl]-N-methylbenzamide

N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluoro-3-[3-methoxy-8-(methoxymethoxy)-6-(oxan-2-yloxymethyl)quinoxalin-2-yl]-N-methylbenzamide (PubChem CID 58592633) has the molecular formula C33H46FN3O7Si and a molecular weight of 643.83 g/mol. Its IUPAC name is N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluoro-3-[3-methoxy-8-(methoxymethoxy)-6-(oxan-2-yloxymethyl)quinoxalin-2-yl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluoro-3-[3-methoxy-8-(methoxymethoxy)-6-(oxan-2-yloxymethyl)quinoxalin-2-yl]-N-methylbenzamide
PubChem CID58592633
Molecular FormulaC33H46FN3O7Si
Molecular Weight643.83 g/mol
Exact Mass643.31
IUPAC NameN-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluoro-3-[3-methoxy-8-(methoxymethoxy)-6-(oxan-2-yloxymethyl)quinoxalin-2-yl]-N-methylbenzamide
SMILESCOCOc1cc(COC2CCCCO2)cc2nc(OC)c(-c3cccc(C(=O)N(C)CCO[Si](C)(C)C(C)(C)C)c3F)nc12
InChIInChI=1S/C33H46FN3O7Si/c1-33(2,3)45(7,8)44-17-15-37(4)32(38)24-13-11-12-23(28(24)34)29-31(40-6)35-25-18-22(20-42-27-14-9-10-16-41-27)19-26(30(25)36-29)43-21-39-5/h11-13,18-19,27H,9-10,14-17,20-21H2,1-8H3
InChIKeySTSFSSWLGDEISG-UHFFFAOYSA-N
XLogP6.56
TPSA101.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.83
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluoro-3-[3-methoxy-8-(methoxymethoxy)-6-(oxan-2-yloxymethyl)quinoxalin-2-yl]-N-methylbenzamide?
The IUPAC name of N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluoro-3-[3-methoxy-8-(methoxymethoxy)-6-(oxan-2-yloxymethyl)quinoxalin-2-yl]-N-methylbenzamide (CID 58592633) is N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluoro-3-[3-methoxy-8-(methoxymethoxy)-6-(oxan-2-yloxymethyl)quinoxalin-2-yl]-N-methylbenzamide.
What is the SMILES notation for N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluoro-3-[3-methoxy-8-(methoxymethoxy)-6-(oxan-2-yloxymethyl)quinoxalin-2-yl]-N-methylbenzamide?
The canonical SMILES for N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluoro-3-[3-methoxy-8-(methoxymethoxy)-6-(oxan-2-yloxymethyl)quinoxalin-2-yl]-N-methylbenzamide is COCOc1cc(COC2CCCCO2)cc2nc(OC)c(-c3cccc(C(=O)N(C)CCO[Si](C)(C)C(C)(C)C)c3F)nc12.
What is the InChIKey of N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluoro-3-[3-methoxy-8-(methoxymethoxy)-6-(oxan-2-yloxymethyl)quinoxalin-2-yl]-N-methylbenzamide?
The InChIKey is STSFSSWLGDEISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46FN3O7Si/c1-33(2,3)45(7,8)44-17-15-37(4)32(38)24-13-11-12-23(28(24)34)29-31(40-6)35-25-18-22(20-42-27-14-9-10-16-41-27)19-26(30(25)36-29)43-21-39-5/h11-13,18-19,27H,9-10,14-17,20-21H2,1-8H3.
What are the key properties of N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluoro-3-[3-methoxy-8-(methoxymethoxy)-6-(oxan-2-yloxymethyl)quinoxalin-2-yl]-N-methylbenzamide?
N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluoro-3-[3-methoxy-8-(methoxymethoxy)-6-(oxan-2-yloxymethyl)quinoxalin-2-yl]-N-methylbenzamide has a molecular weight of 643.83 g/mol, XLogP of 6.56, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-fluoro-3-[3-methoxy-8-(methoxymethoxy)-6-(oxan-2-yloxymethyl)quinoxalin-2-yl]-N-methylbenzamide is sourced from PubChem (CID 58592633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).