3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(3-fluorophenyl)-4-phenylisoquinolin-1-one

C42H39FN4O3Si — CID 175708569

IUPAC3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(3-fluorophenyl)-4-phenylisoquinolin-1-one
SMILESCCn1c(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)nn(-c2c(-c3ccccc3)c3ccccc3c(=O)n2-c2cccc(F)c2)c1=O
InChIInChI=1S/C42H39FN4O3Si/c1-5-45-37(29-50-51(42(2,3)4,33-22-11-7-12-23-33)34-24-13-8-14-25-34)44-47(41(45)49)39-38(30-18-9-6-10-19-30)35-26-15-16-27-36(35)40(48)46(39)32-21-17-20-31(43)28-32/h6-28H,5,29H2,1-4H3
InChIKeyOSBVGLNTXDWDNP-UHFFFAOYSA-N
MW694.88 g/mol
LogP7.24
Rot. Bonds9

About 3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(3-fluorophenyl)-4-phenylisoquinolin-1-one

3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(3-fluorophenyl)-4-phenylisoquinolin-1-one (PubChem CID 175708569) has the molecular formula C42H39FN4O3Si and a molecular weight of 694.88 g/mol. Its IUPAC name is 3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(3-fluorophenyl)-4-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(3-fluorophenyl)-4-phenylisoquinolin-1-one
PubChem CID175708569
Molecular FormulaC42H39FN4O3Si
Molecular Weight694.88 g/mol
Exact Mass694.28
IUPAC Name3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(3-fluorophenyl)-4-phenylisoquinolin-1-one
SMILESCCn1c(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)nn(-c2c(-c3ccccc3)c3ccccc3c(=O)n2-c2cccc(F)c2)c1=O
InChIInChI=1S/C42H39FN4O3Si/c1-5-45-37(29-50-51(42(2,3)4,33-22-11-7-12-23-33)34-24-13-8-14-25-34)44-47(41(45)49)39-38(30-18-9-6-10-19-30)35-26-15-16-27-36(35)40(48)46(39)32-21-17-20-31(43)28-32/h6-28H,5,29H2,1-4H3
InChIKeyOSBVGLNTXDWDNP-UHFFFAOYSA-N
XLogP7.24
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.88
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(4-fluoro-3-methylphenyl)-4-prop-1-en-2-ylisoquinolin-1-one
CID 175708574
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
3-(3-fluorophenyl)-1-methylquinazoline-2,4-dione
CID 56697661
4-[1-(3-fluorophenyl)-3-(4-hydroxyphenyl)-4-phenylpyrazol-5-yl]phenol
CID 135693348
tert-butyl N-[[4-(3-fluorophenyl)-1-methyl-5-oxo-1,2,4-triazol-3-yl]methyl]carbamate
CID 169041652
5-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]phenanthridin-6-one
CID 134576237
tert-butyl 3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-iodobenzoate
CID 175708608
2-[3-(butylamino)phenyl]-4-phenylphthalazin-1-one
CID 69160223
6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-4-prop-1-en-2-yl-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 155209568
(2-bromo-4-pyridinyl)methoxy-tert-butyl-diphenylsilane
CID 10670102
1-ethyl-4,7-dihydroxy-3-phenylquinolin-2-one
CID 54716845

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-(3-fluorophenyl)-4-phenylisoquinolin-1-one?
The IUPAC name of 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) is 3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(3-fluorophenyl)-4-phenylisoquinolin-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-(3-fluorophenyl)-4-phenylisoquinolin-1-one?
The canonical SMILES for 3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(3-fluorophenyl)-4-phenylisoquinolin-1-one is CCn1c(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)nn(-c2c(-c3ccccc3)c3ccccc3c(=O)n2-c2cccc(F)c2)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-(3-fluorophenyl)-4-phenylisoquinolin-1-one?
The InChIKey is OSBVGLNTXDWDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39FN4O3Si/c1-5-45-37(29-50-51(42(2,3)4,33-22-11-7-12-23-33)34-24-13-8-14-25-34)44-47(41(45)49)39-38(30-18-9-6-10-19-30)35-26-15-16-27-36(35)40(48)46(39)32-21-17-20-31(43)28-32/h6-28H,5,29H2,1-4H3.
What are the key properties of 3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(3-fluorophenyl)-4-phenylisoquinolin-1-one?
3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(3-fluorophenyl)-4-phenylisoquinolin-1-one has a molecular weight of 694.88 g/mol, XLogP of 7.24, 9 rotatable bonds, 0 hydrogen bond donors, and 7 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-(3-fluorophenyl)-4-phenylisoquinolin-1-one is sourced from PubChem (CID 175708569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).