tert-butyl 8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C21H24FNO3 — CID 162458375

IUPACtert-butyl 8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(OCc3ccccc3)cc(F)c2C1
InChIInChI=1S/C21H24FNO3/c1-21(2,3)26-20(24)23-10-9-16-11-17(12-19(22)18(16)13-23)25-14-15-7-5-4-6-8-15/h4-8,11-12H,9-10,13-14H2,1-3H3
InChIKeyMYFDPYWKKKPQIX-UHFFFAOYSA-N
MW357.43 g/mol
LogP4.70
Rot. Bonds3

About tert-butyl 8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 162458375) has the molecular formula C21H24FNO3 and a molecular weight of 357.43 g/mol. Its IUPAC name is tert-butyl 8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID162458375
Molecular FormulaC21H24FNO3
Molecular Weight357.43 g/mol
Exact Mass357.17
IUPAC Nametert-butyl 8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(OCc3ccccc3)cc(F)c2C1
InChIInChI=1S/C21H24FNO3/c1-21(2,3)26-20(24)23-10-9-16-11-17(12-19(22)18(16)13-23)25-14-15-7-5-4-6-8-15/h4-8,11-12H,9-10,13-14H2,1-3H3
InChIKeyMYFDPYWKKKPQIX-UHFFFAOYSA-N
XLogP4.70
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 7-phenylmethoxy-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 151983150
8-O-benzyl 2-O-tert-butyl 3,4-dihydro-1H-isoquinoline-2,8-dicarboxylate
CID 172834164
tert-butyl 6-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 139321101
tert-butyl 5-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane;propane
CID 145043081
tert-butyl 7-[(1-phenylmethoxycarbonylpiperidin-4-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11248636
tert-butyl 1-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 22888481
tert-butyl 8-(2-aminoethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 162343736
tert-butyl 8-(2-oxo-4-phenylmethoxy-1-pyridinyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine-2-carboxylate
CID 86721576
tert-butyl 4-[(2,6-dichloro-4-phenylmethoxyphenoxy)methyl]piperidine-1-carboxylate
CID 58758910
tert-butyl 6-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67307910
1-O-tert-butyl 5-O-ethyl 4-(3-phenylmethoxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 67329648
tert-butyl 5-(4-phenylmethoxyphenyl)-2,3-dihydroindole-1-carboxylate
CID 58020909

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 162458375) is tert-butyl 8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(OCc3ccccc3)cc(F)c2C1.
What is the InChIKey of tert-butyl 8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is MYFDPYWKKKPQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO3/c1-21(2,3)26-20(24)23-10-9-16-11-17(12-19(22)18(16)13-23)25-14-15-7-5-4-6-8-15/h4-8,11-12H,9-10,13-14H2,1-3H3.
What are the key properties of tert-butyl 8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 357.43 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 162458375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).