6-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(2,6-difluorophenyl)-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one

C39H40F2N4O3Si — CID 175361697

IUPAC6-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(2,6-difluorophenyl)-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one
SMILESC=C(C)C1CN(c2c(F)cccc2F)C(=O)c2ccc(-n3nc(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)n(CC)c3=O)cc21
InChIInChI=1S/C39H40F2N4O3Si/c1-7-43-35(25-48-49(39(4,5)6,28-15-10-8-11-16-28)29-17-12-9-13-18-29)42-45(38(43)47)27-21-22-30-31(23-27)32(26(2)3)24-44(37(30)46)36-33(40)19-14-20-34(36)41/h8-23,32H,2,7,24-25H2,1,3-6H3
InChIKeySAJZGKVFSYYQHY-UHFFFAOYSA-N
MW678.86 g/mol
LogP6.73
Rot. Bonds9

About 6-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(2,6-difluorophenyl)-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one

6-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(2,6-difluorophenyl)-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one (PubChem CID 175361697) has the molecular formula C39H40F2N4O3Si and a molecular weight of 678.86 g/mol. Its IUPAC name is 6-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(2,6-difluorophenyl)-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(2,6-difluorophenyl)-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one
PubChem CID175361697
Molecular FormulaC39H40F2N4O3Si
Molecular Weight678.86 g/mol
Exact Mass678.28
IUPAC Name6-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(2,6-difluorophenyl)-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one
SMILESC=C(C)C1CN(c2c(F)cccc2F)C(=O)c2ccc(-n3nc(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)n(CC)c3=O)cc21
InChIInChI=1S/C39H40F2N4O3Si/c1-7-43-35(25-48-49(39(4,5)6,28-15-10-8-11-16-28)29-17-12-9-13-18-29)42-45(38(43)47)27-21-22-30-31(23-27)32(26(2)3)24-44(37(30)46)36-33(40)19-14-20-34(36)41/h8-23,32H,2,7,24-25H2,1,3-6H3
InChIKeySAJZGKVFSYYQHY-UHFFFAOYSA-N
XLogP6.73
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.86
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(2,6-difluorophenyl)-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(2,6-difluorophenyl)-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one (CID 175361697) is 6-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(2,6-difluorophenyl)-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(2,6-difluorophenyl)-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(2,6-difluorophenyl)-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one is C=C(C)C1CN(c2c(F)cccc2F)C(=O)c2ccc(-n3nc(CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)n(CC)c3=O)cc21.
What is the InChIKey of 6-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(2,6-difluorophenyl)-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one?
The InChIKey is SAJZGKVFSYYQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F2N4O3Si/c1-7-43-35(25-48-49(39(4,5)6,28-15-10-8-11-16-28)29-17-12-9-13-18-29)42-45(38(43)47)27-21-22-30-31(23-27)32(26(2)3)24-44(37(30)46)36-33(40)19-14-20-34(36)41/h8-23,32H,2,7,24-25H2,1,3-6H3.
What are the key properties of 6-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(2,6-difluorophenyl)-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one?
6-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(2,6-difluorophenyl)-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one has a molecular weight of 678.86 g/mol, XLogP of 6.73, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(2,6-difluorophenyl)-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 175361697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).