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

C18H14BrClFNO — CID 155046762

IUPAC6-bromo-2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one
SMILESC=C(C)C1CN(c2c(F)cccc2Cl)C(=O)c2ccc(Br)cc21
InChIInChI=1S/C18H14BrClFNO/c1-10(2)14-9-22(17-15(20)4-3-5-16(17)21)18(23)12-7-6-11(19)8-13(12)14/h3-8,14H,1,9H2,2H3
InChIKeyNCSJNBZGYBXOPE-UHFFFAOYSA-N
MW394.67 g/mol
LogP5.56
Rot. Bonds2

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

6-bromo-2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one (PubChem CID 155046762) has the molecular formula C18H14BrClFNO and a molecular weight of 394.67 g/mol. Its IUPAC name is 6-bromo-2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-bromo-2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one
PubChem CID155046762
Molecular FormulaC18H14BrClFNO
Molecular Weight394.67 g/mol
Exact Mass392.99
IUPAC Name6-bromo-2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one
SMILESC=C(C)C1CN(c2c(F)cccc2Cl)C(=O)c2ccc(Br)cc21
InChIInChI=1S/C18H14BrClFNO/c1-10(2)14-9-22(17-15(20)4-3-5-16(17)21)18(23)12-7-6-11(19)8-13(12)14/h3-8,14H,1,9H2,2H3
InChIKeyNCSJNBZGYBXOPE-UHFFFAOYSA-N
XLogP5.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.67
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-2-(4-fluorophenyl)-3,4-dihydroisoquinolin-1(2H)-one
CID 59375138
(6-Bromo-3,3-dimethyl-2,4-dihydroquinolin-1-yl)-(2-chloro-6-fluorophenyl)methanone
CID 90078098
(6-bromo-3,4-dihydroquinolin-1(2H)-yl)(2-chloro-6-fluorophenyl)methanone
CID 90078144
6-Bromo-2-(2-chloro-5-fluorophenyl)-3,4-dihydroisoquinolin-1-one
CID 137373624
(6-bromo-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-(2-chloro-6-fluorophenyl)methanone
CID 152912620
4-bromo-N-(2-chloro-6-fluorophenyl)-2-iodo-N-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]benzamide
CID 155046606
6-Bromo-2-(3-fluorophenyl)-4-prop-1-en-2-ylisoquinolin-1-one
CID 155046677
6-Bromo-2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydroisoquinolin-1-one
CID 155046747
(6-Bromo-4,4-difluoro-2,3-dihydroquinolin-1-yl)-(3-chlorophenyl)methanone
CID 155093112
(6-bromo-3-fluoro-3,4-dihydro-2H-quinolin-1-yl)-(3-chlorophenyl)methanone
CID 155093139
6-Bromo-2-(2-chloro-6-fluorophenyl)-4-propan-2-ylphthalazin-1-one
CID 155209602
6-Bromo-2-(2-chloro-6-fluorophenyl)-4-propan-2-ylisoquinolin-1-one
CID 155209619

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-bromo-2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one (CID 155046762) is 6-bromo-2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-bromo-2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-bromo-2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one is C=C(C)C1CN(c2c(F)cccc2Cl)C(=O)c2ccc(Br)cc21.
What is the InChIKey of 6-bromo-2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one?
The InChIKey is NCSJNBZGYBXOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClFNO/c1-10(2)14-9-22(17-15(20)4-3-5-16(17)21)18(23)12-7-6-11(19)8-13(12)14/h3-8,14H,1,9H2,2H3.
What are the key properties of 6-bromo-2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one?
6-bromo-2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one has a molecular weight of 394.67 g/mol, XLogP of 5.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 155046762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).