(4R)-6-bromo-2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydroisoquinolin-1-one

C18H11BrClF4NO — CID 175704640

IUPAC(4R)-6-bromo-2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydroisoquinolin-1-one
SMILESC=C([C@@H]1CN(c2c(F)cccc2Cl)C(=O)c2ccc(Br)cc21)C(F)(F)F
InChIInChI=1S/C18H11BrClF4NO/c1-9(18(22,23)24)13-8-25(16-14(20)3-2-4-15(16)21)17(26)11-6-5-10(19)7-12(11)13/h2-7,13H,1,8H2/t13-/m0/s1
InChIKeyHSOAKLSWOHJKLM-ZDUSSCGKSA-N
MW448.64 g/mol
LogP6.10
Rot. Bonds2

About (4R)-6-bromo-2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydroisoquinolin-1-one

(4R)-6-bromo-2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydroisoquinolin-1-one (PubChem CID 175704640) has the molecular formula C18H11BrClF4NO and a molecular weight of 448.64 g/mol. Its IUPAC name is (4R)-6-bromo-2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name(4R)-6-bromo-2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydroisoquinolin-1-one
PubChem CID175704640
Molecular FormulaC18H11BrClF4NO
Molecular Weight448.64 g/mol
Exact Mass446.96
IUPAC Name(4R)-6-bromo-2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydroisoquinolin-1-one
SMILESC=C([C@@H]1CN(c2c(F)cccc2Cl)C(=O)c2ccc(Br)cc21)C(F)(F)F
InChIInChI=1S/C18H11BrClF4NO/c1-9(18(22,23)24)13-8-25(16-14(20)3-2-4-15(16)21)17(26)11-6-5-10(19)7-12(11)13/h2-7,13H,1,8H2/t13-/m0/s1
InChIKeyHSOAKLSWOHJKLM-ZDUSSCGKSA-N
XLogP6.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.64
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-6-bromo-2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of (4R)-6-bromo-2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydroisoquinolin-1-one (CID 175704640) is (4R)-6-bromo-2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for (4R)-6-bromo-2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for (4R)-6-bromo-2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydroisoquinolin-1-one is C=C([C@@H]1CN(c2c(F)cccc2Cl)C(=O)c2ccc(Br)cc21)C(F)(F)F.
What is the InChIKey of (4R)-6-bromo-2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is HSOAKLSWOHJKLM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H11BrClF4NO/c1-9(18(22,23)24)13-8-25(16-14(20)3-2-4-15(16)21)17(26)11-6-5-10(19)7-12(11)13/h2-7,13H,1,8H2/t13-/m0/s1.
What are the key properties of (4R)-6-bromo-2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydroisoquinolin-1-one?
(4R)-6-bromo-2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 448.64 g/mol, XLogP of 6.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-bromo-2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 175704640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).