(3S)-4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one

C22H20BrF3N2O2 — CID 158272064

IUPAC(3S)-4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3cc(Br)ccc3C2)cc1C(F)(F)F
InChIInChI=1S/C22H20BrF3N2O2/c1-21(30,13-28-8-7-15-11-17(23)5-4-16(15)12-28)20(29)10-14-3-6-19(27-2)18(9-14)22(24,25)26/h3-6,9,11,30H,7-8,10,12-13H2,1H3/t21-/m0/s1
InChIKeyGJDVIHLJPOIRPU-NRFANRHFSA-N
MW481.31 g/mol
LogP4.94
Rot. Bonds5

About (3S)-4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one

(3S)-4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one (PubChem CID 158272064) has the molecular formula C22H20BrF3N2O2 and a molecular weight of 481.31 g/mol. Its IUPAC name is (3S)-4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name(3S)-4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
PubChem CID158272064
Molecular FormulaC22H20BrF3N2O2
Molecular Weight481.31 g/mol
Exact Mass480.07
IUPAC Name(3S)-4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3cc(Br)ccc3C2)cc1C(F)(F)F
InChIInChI=1S/C22H20BrF3N2O2/c1-21(30,13-28-8-7-15-11-17(23)5-4-16(15)12-28)20(29)10-14-3-6-19(27-2)18(9-14)22(24,25)26/h3-6,9,11,30H,7-8,10,12-13H2,1H3/t21-/m0/s1
InChIKeyGJDVIHLJPOIRPU-NRFANRHFSA-N
XLogP4.94
TPSA44.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.31
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
The IUPAC name of (3S)-4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one (CID 158272064) is (3S)-4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one.
What is the SMILES notation for (3S)-4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
The canonical SMILES for (3S)-4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3cc(Br)ccc3C2)cc1C(F)(F)F.
What is the InChIKey of (3S)-4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
The InChIKey is GJDVIHLJPOIRPU-NRFANRHFSA-N. The full InChI is InChI=1S/C22H20BrF3N2O2/c1-21(30,13-28-8-7-15-11-17(23)5-4-16(15)12-28)20(29)10-14-3-6-19(27-2)18(9-14)22(24,25)26/h3-6,9,11,30H,7-8,10,12-13H2,1H3/t21-/m0/s1.
What are the key properties of (3S)-4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
(3S)-4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one has a molecular weight of 481.31 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one is sourced from PubChem (CID 158272064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).