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

C39H40ClFN4O3Si — CID 175704641

IUPAC3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one
SMILESC=C(C)C1c2ccccc2C(=O)N(c2c(F)cccc2Cl)C1n1nc(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)n(CC)c1=O
InChIInChI=1S/C39H40ClFN4O3Si/c1-7-43-33(25-48-49(39(4,5)6,27-17-10-8-11-18-27)28-19-12-9-13-20-28)42-45(38(43)47)36-34(26(2)3)29-21-14-15-22-30(29)37(46)44(36)35-31(40)23-16-24-32(35)41/h8-24,34,36H,2,7,25H2,1,3-6H3
InChIKeyZMQIGZRRVAHAJR-UHFFFAOYSA-N
MW695.31 g/mol
LogP7.45
Rot. Bonds9

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

3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one (PubChem CID 175704641) has the molecular formula C39H40ClFN4O3Si and a molecular weight of 695.31 g/mol. Its IUPAC name is 3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one
PubChem CID175704641
Molecular FormulaC39H40ClFN4O3Si
Molecular Weight695.31 g/mol
Exact Mass694.25
IUPAC Name3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one
SMILESC=C(C)C1c2ccccc2C(=O)N(c2c(F)cccc2Cl)C1n1nc(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)n(CC)c1=O
InChIInChI=1S/C39H40ClFN4O3Si/c1-7-43-33(25-48-49(39(4,5)6,27-17-10-8-11-18-27)28-19-12-9-13-20-28)42-45(38(43)47)36-34(26(2)3)29-21-14-15-22-30(29)37(46)44(36)35-31(40)23-16-24-32(35)41/h8-24,34,36H,2,7,25H2,1,3-6H3
InChIKeyZMQIGZRRVAHAJR-UHFFFAOYSA-N
XLogP7.45
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.31
LogP ≤ 57.45
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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Related Compounds

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
3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(3-fluorophenyl)-4-phenylisoquinolin-1-one
CID 175708569
2-[tert-butyl(diphenyl)silyl]oxy-1-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]ethanone
CID 178142191
tert-butyl-(2-chloroprop-2-enoxy)-diphenylsilane
CID 138969032
[2,4-bis(2-chlorophenyl)-1H-pyrrol-3-yl]methoxy-tert-butyl-diphenylsilane
CID 172860203
2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enoic acid
CID 67253789
N-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(hydroxymethyl)quinolin-8-yl]-2,6-dichlorobenzamide
CID 19592597
3-(2-chloro-6-fluorophenyl)-1-[(1S)-1-(1,3-dioxan-2-yl)ethyl]-7-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-6-fluoro-2H-pyrido[2,3-d]pyrimidin-4-one
CID 154674850
tert-butyl-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-diphenylsilane
CID 177129267
(3E)-1-(2,6-dichlorophenyl)-3-(1-ethoxyethylidene)indol-2-one
CID 944133
ethyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-fluorocyclopropane-1-carboxylate
CID 174055534
tert-butyl-[(4-ethyl-1,5-dihydro-1,2,4-triazol-3-yl)methoxy]-diphenylsilane
CID 164522217

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one (CID 175704641) is 3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one is C=C(C)C1c2ccccc2C(=O)N(c2c(F)cccc2Cl)C1n1nc(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)n(CC)c1=O.
What is the InChIKey of 3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one?
The InChIKey is ZMQIGZRRVAHAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40ClFN4O3Si/c1-7-43-33(25-48-49(39(4,5)6,27-17-10-8-11-18-27)28-19-12-9-13-20-28)42-45(38(43)47)36-34(26(2)3)29-21-14-15-22-30(29)37(46)44(36)35-31(40)23-16-24-32(35)41/h8-24,34,36H,2,7,25H2,1,3-6H3.
What are the key properties of 3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one?
3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one has a molecular weight of 695.31 g/mol, XLogP of 7.45, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 175704641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).