tert-butyl 6-bromo-5-fluoro-1-oxo-3-phenylmethoxy-3,4-dihydroisoquinoline-2-carboxylate

C21H21BrFNO4 — CID 175848300

IUPACtert-butyl 6-bromo-5-fluoro-1-oxo-3-phenylmethoxy-3,4-dihydroisoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)c2ccc(Br)c(F)c2CC1OCc1ccccc1
InChIInChI=1S/C21H21BrFNO4/c1-21(2,3)28-20(26)24-17(27-12-13-7-5-4-6-8-13)11-15-14(19(24)25)9-10-16(22)18(15)23/h4-10,17H,11-12H2,1-3H3
InChIKeyYNGDMAMLBCZWAM-UHFFFAOYSA-N
MW450.30 g/mol
LogP5.06
Rot. Bonds3

About tert-butyl 6-bromo-5-fluoro-1-oxo-3-phenylmethoxy-3,4-dihydroisoquinoline-2-carboxylate

tert-butyl 6-bromo-5-fluoro-1-oxo-3-phenylmethoxy-3,4-dihydroisoquinoline-2-carboxylate (PubChem CID 175848300) has the molecular formula C21H21BrFNO4 and a molecular weight of 450.30 g/mol. Its IUPAC name is tert-butyl 6-bromo-5-fluoro-1-oxo-3-phenylmethoxy-3,4-dihydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-5-fluoro-1-oxo-3-phenylmethoxy-3,4-dihydroisoquinoline-2-carboxylate
PubChem CID175848300
Molecular FormulaC21H21BrFNO4
Molecular Weight450.30 g/mol
Exact Mass449.06
IUPAC Nametert-butyl 6-bromo-5-fluoro-1-oxo-3-phenylmethoxy-3,4-dihydroisoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)c2ccc(Br)c(F)c2CC1OCc1ccccc1
InChIInChI=1S/C21H21BrFNO4/c1-21(2,3)28-20(26)24-17(27-12-13-7-5-4-6-8-13)11-15-14(19(24)25)9-10-16(22)18(15)23/h4-10,17H,11-12H2,1-3H3
InChIKeyYNGDMAMLBCZWAM-UHFFFAOYSA-N
XLogP5.06
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.30
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-5-fluoro-1-oxo-3-phenylmethoxy-3,4-dihydroisoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-bromo-5-fluoro-1-oxo-3-phenylmethoxy-3,4-dihydroisoquinoline-2-carboxylate (CID 175848300) is tert-butyl 6-bromo-5-fluoro-1-oxo-3-phenylmethoxy-3,4-dihydroisoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-5-fluoro-1-oxo-3-phenylmethoxy-3,4-dihydroisoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-5-fluoro-1-oxo-3-phenylmethoxy-3,4-dihydroisoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1C(=O)c2ccc(Br)c(F)c2CC1OCc1ccccc1.
What is the InChIKey of tert-butyl 6-bromo-5-fluoro-1-oxo-3-phenylmethoxy-3,4-dihydroisoquinoline-2-carboxylate?
The InChIKey is YNGDMAMLBCZWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrFNO4/c1-21(2,3)28-20(26)24-17(27-12-13-7-5-4-6-8-13)11-15-14(19(24)25)9-10-16(22)18(15)23/h4-10,17H,11-12H2,1-3H3.
What are the key properties of tert-butyl 6-bromo-5-fluoro-1-oxo-3-phenylmethoxy-3,4-dihydroisoquinoline-2-carboxylate?
tert-butyl 6-bromo-5-fluoro-1-oxo-3-phenylmethoxy-3,4-dihydroisoquinoline-2-carboxylate has a molecular weight of 450.30 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-5-fluoro-1-oxo-3-phenylmethoxy-3,4-dihydroisoquinoline-2-carboxylate is sourced from PubChem (CID 175848300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).