2-(7-bromo-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cycloheptylethanone

C20H26BrNO — CID 69212498

IUPAC2-(7-bromo-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cycloheptylethanone
SMILESCC1(C)Cc2ccc(Br)cc2C(=CC(=O)C2CCCCCC2)N1
InChIInChI=1S/C20H26BrNO/c1-20(2)13-15-9-10-16(21)11-17(15)18(22-20)12-19(23)14-7-5-3-4-6-8-14/h9-12,14,22H,3-8,13H2,1-2H3
InChIKeyTXXZSZAHFYKPTH-UHFFFAOYSA-N
MW376.34 g/mol
LogP5.25
Rot. Bonds2

About 2-(7-bromo-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cycloheptylethanone

2-(7-bromo-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cycloheptylethanone (PubChem CID 69212498) has the molecular formula C20H26BrNO and a molecular weight of 376.34 g/mol. Its IUPAC name is 2-(7-bromo-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cycloheptylethanone.

Molecular Properties

Compound Name2-(7-bromo-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cycloheptylethanone
PubChem CID69212498
Molecular FormulaC20H26BrNO
Molecular Weight376.34 g/mol
Exact Mass375.12
IUPAC Name2-(7-bromo-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cycloheptylethanone
SMILESCC1(C)Cc2ccc(Br)cc2C(=CC(=O)C2CCCCCC2)N1
InChIInChI=1S/C20H26BrNO/c1-20(2)13-15-9-10-16(21)11-17(15)18(22-20)12-19(23)14-7-5-3-4-6-8-14/h9-12,14,22H,3-8,13H2,1-2H3
InChIKeyTXXZSZAHFYKPTH-UHFFFAOYSA-N
XLogP5.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.34
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-(6-bromo-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cycloheptylethanone
CID 22290782
1-cycloheptyl-2-(7-fluoro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
CID 69214401
1-cyclododecyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
CID 69212093
(2Z)-1-cyclohexyl-2-[3,3-dimethyl-7-(methylaminomethyl)-2,4-dihydroisoquinolin-1-ylidene]ethanone
CID 22290928
2-(7-amino-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cycloheptylethanone
CID 69213010
1-(2-cyclohexyl-2-oxoethylidene)-3,3,6-trimethyl-2,4-dihydroisoquinoline-7-carbaldehyde
CID 72628989
2-(7-amino-6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cyclohexylethanone
CID 69212832
1-(2-cycloheptyl-2-oxoethylidene)-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinoline-7-carboxylic acid
CID 69214676
1-cycloheptyl-2-[3,3,6-trimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone
CID 69212015
2-[7-(aminomethyl)-3,3,6-trimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-cycloheptylethanone
CID 69213567
(2E)-1-(1-adamantyl)-2-(6-bromo-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
CID 22290565
(2Z)-2-[7-(dimethylamino)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]-1-phenylethanone
CID 22290775

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cycloheptylethanone?
The IUPAC name of 2-(7-bromo-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cycloheptylethanone (CID 69212498) is 2-(7-bromo-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cycloheptylethanone.
What is the SMILES notation for 2-(7-bromo-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cycloheptylethanone?
The canonical SMILES for 2-(7-bromo-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cycloheptylethanone is CC1(C)Cc2ccc(Br)cc2C(=CC(=O)C2CCCCCC2)N1.
What is the InChIKey of 2-(7-bromo-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cycloheptylethanone?
The InChIKey is TXXZSZAHFYKPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrNO/c1-20(2)13-15-9-10-16(21)11-17(15)18(22-20)12-19(23)14-7-5-3-4-6-8-14/h9-12,14,22H,3-8,13H2,1-2H3.
What are the key properties of 2-(7-bromo-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cycloheptylethanone?
2-(7-bromo-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cycloheptylethanone has a molecular weight of 376.34 g/mol, XLogP of 5.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cycloheptylethanone is sourced from PubChem (CID 69212498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).