tert-butyl N-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C38H50F5N3O6Si — CID 165144249

IUPACtert-butyl N-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc2c(CNC3CC(Oc4ccc(F)c(C(F)(F)F)c4)C3)c(F)cc(CO[Si](C)(C)C(C)(C)C)c2cn1
InChIInChI=1S/C38H50F5N3O6Si/c1-35(2,3)51-33(47)46(34(48)52-36(4,5)6)32-18-26-27(19-45-32)22(21-49-53(10,11)37(7,8)9)14-31(40)28(26)20-44-23-15-25(16-23)50-24-12-13-30(39)29(17-24)38(41,42)43/h12-14,17-19,23,25,44H,15-16,20-21H2,1-11H3
InChIKeyWONCNTDZDXCWDS-UHFFFAOYSA-N
MW767.91 g/mol
LogP10.43
Rot. Bonds9

About tert-butyl N-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 165144249) has the molecular formula C38H50F5N3O6Si and a molecular weight of 767.91 g/mol. Its IUPAC name is tert-butyl N-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID165144249
Molecular FormulaC38H50F5N3O6Si
Molecular Weight767.91 g/mol
Exact Mass767.34
IUPAC Nametert-butyl N-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc2c(CNC3CC(Oc4ccc(F)c(C(F)(F)F)c4)C3)c(F)cc(CO[Si](C)(C)C(C)(C)C)c2cn1
InChIInChI=1S/C38H50F5N3O6Si/c1-35(2,3)51-33(47)46(34(48)52-36(4,5)6)32-18-26-27(19-45-32)22(21-49-53(10,11)37(7,8)9)14-31(40)28(26)20-44-23-15-25(16-23)50-24-12-13-30(39)29(17-24)38(41,42)43/h12-14,17-19,23,25,44H,15-16,20-21H2,1-11H3
InChIKeyWONCNTDZDXCWDS-UHFFFAOYSA-N
XLogP10.43
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.91
LogP ≤ 510.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Related Compounds

(1S)-1-[3-amino-6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-8-yl]ethane-1,2-diol
CID 165143981
3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-[(6-methylisoquinolin-5-yl)methyl]cyclobutan-1-amine
CID 165144194
5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-8-ol;hydrochloride
CID 167599482
tert-butyl N-[3-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]carbamate
CID 165144141
5-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)benzonitrile
CID 165143817
N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutan-1-amine;hydrochloride
CID 167647029
[8-[1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]-6-fluoroisoquinolin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 174156639
3-[4-fluoro-3-(trifluoromethyl)phenoxy]azetidine
CID 102747182
tert-butyl N-(4-fluoro-5-iodo-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 163238627
tert-butyl 4-[4-(bromomethyl)-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 18700084
2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-2-(trifluoromethyl)phenyl]acetic acid
CID 18700142
N-[(6-ethylisoquinolin-5-yl)methyl]cyclobutanamine;4-fluoro-3-(trifluoromethyl)phenol
CID 165144108

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 165144249) is tert-butyl N-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc2c(CNC3CC(Oc4ccc(F)c(C(F)(F)F)c4)C3)c(F)cc(CO[Si](C)(C)C(C)(C)C)c2cn1.
What is the InChIKey of tert-butyl N-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is WONCNTDZDXCWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50F5N3O6Si/c1-35(2,3)51-33(47)46(34(48)52-36(4,5)6)32-18-26-27(19-45-32)22(21-49-53(10,11)37(7,8)9)14-31(40)28(26)20-44-23-15-25(16-23)50-24-12-13-30(39)29(17-24)38(41,42)43/h12-14,17-19,23,25,44H,15-16,20-21H2,1-11H3.
What are the key properties of tert-butyl N-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 767.91 g/mol, XLogP of 10.43, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 165144249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).