(4R)-6-bromo-2-tert-butyl-4-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3H-isoquinolin-1-one

C21H31BBrNO3 — CID 164676050

IUPAC(4R)-6-bromo-2-tert-butyl-4-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3H-isoquinolin-1-one
SMILESCC(C)(C)N1C[C@](C)(CB2OC(C)(C)C(C)(C)O2)c2cc(Br)ccc2C1=O
InChIInChI=1S/C21H31BBrNO3/c1-18(2,3)24-13-21(8,12-22-26-19(4,5)20(6,7)27-22)16-11-14(23)9-10-15(16)17(24)25/h9-11H,12-13H2,1-8H3/t21-/m0/s1
InChIKeyLZACSVNHCMHKRG-NRFANRHFSA-N
MW436.20 g/mol
LogP5.05
Rot. Bonds2

About (4R)-6-bromo-2-tert-butyl-4-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3H-isoquinolin-1-one

(4R)-6-bromo-2-tert-butyl-4-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3H-isoquinolin-1-one (PubChem CID 164676050) has the molecular formula C21H31BBrNO3 and a molecular weight of 436.20 g/mol. Its IUPAC name is (4R)-6-bromo-2-tert-butyl-4-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3H-isoquinolin-1-one.

Molecular Properties

Compound Name(4R)-6-bromo-2-tert-butyl-4-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3H-isoquinolin-1-one
PubChem CID164676050
Molecular FormulaC21H31BBrNO3
Molecular Weight436.20 g/mol
Exact Mass435.16
IUPAC Name(4R)-6-bromo-2-tert-butyl-4-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3H-isoquinolin-1-one
SMILESCC(C)(C)N1C[C@](C)(CB2OC(C)(C)C(C)(C)O2)c2cc(Br)ccc2C1=O
InChIInChI=1S/C21H31BBrNO3/c1-18(2,3)24-13-21(8,12-22-26-19(4,5)20(6,7)27-22)16-11-14(23)9-10-15(16)17(24)25/h9-11H,12-13H2,1-8H3/t21-/m0/s1
InChIKeyLZACSVNHCMHKRG-NRFANRHFSA-N
XLogP5.05
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.20
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-6-bromo-2-tert-butyl-4-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3H-isoquinolin-1-one?
The IUPAC name of (4R)-6-bromo-2-tert-butyl-4-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3H-isoquinolin-1-one (CID 164676050) is (4R)-6-bromo-2-tert-butyl-4-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3H-isoquinolin-1-one.
What is the SMILES notation for (4R)-6-bromo-2-tert-butyl-4-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3H-isoquinolin-1-one?
The canonical SMILES for (4R)-6-bromo-2-tert-butyl-4-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3H-isoquinolin-1-one is CC(C)(C)N1C[C@](C)(CB2OC(C)(C)C(C)(C)O2)c2cc(Br)ccc2C1=O.
What is the InChIKey of (4R)-6-bromo-2-tert-butyl-4-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3H-isoquinolin-1-one?
The InChIKey is LZACSVNHCMHKRG-NRFANRHFSA-N. The full InChI is InChI=1S/C21H31BBrNO3/c1-18(2,3)24-13-21(8,12-22-26-19(4,5)20(6,7)27-22)16-11-14(23)9-10-15(16)17(24)25/h9-11H,12-13H2,1-8H3/t21-/m0/s1.
What are the key properties of (4R)-6-bromo-2-tert-butyl-4-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3H-isoquinolin-1-one?
(4R)-6-bromo-2-tert-butyl-4-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3H-isoquinolin-1-one has a molecular weight of 436.20 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-bromo-2-tert-butyl-4-methyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-3H-isoquinolin-1-one is sourced from PubChem (CID 164676050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).