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

C22H21BrClF3N2O2 — CID 158272063

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

(3S)-4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;hydrochloride (PubChem CID 158272063) has the molecular formula C22H21BrClF3N2O2 and a molecular weight of 517.77 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;hydrochloride.

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;hydrochloride
• PubChem CID: 158272063
• Molecular Formula: C22H21BrClF3N2O2
• Molecular Weight: 517.77 g/mol
• Exact Mass: 516.04
• 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;hydrochloride
• SMILES: Cl.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCc3cc(Br)ccc3C2)cc1C(F)(F)F
• InChI: InChI=1S/C22H20BrF3N2O2.ClH/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;1H/t21-;/m0./s1
• InChIKey: QHVJSKNHLJCZPU-BOXHHOBZSA-N
• XLogP: 5.36
• TPSA: 44.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.77
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

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;hydrochloride?

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;hydrochloride (CID 158272063) is (3S)-4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;hydrochloride.

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;hydrochloride?

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;hydrochloride is Cl.[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;hydrochloride?

The InChIKey is QHVJSKNHLJCZPU-BOXHHOBZSA-N. The full InChI is InChI=1S/C22H20BrF3N2O2.ClH/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;1H/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;hydrochloride?

(3S)-4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;hydrochloride has a molecular weight of 517.77 g/mol, XLogP of 5.36, 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;hydrochloride is sourced from PubChem (CID 158272063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).