1-(1-adamantyl)-2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone

C23H28FNO — CID 91335129

IUPAC1-(1-adamantyl)-2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
SMILESCC1(C)Cc2cc(F)ccc2C(CC(=O)C23CC4CC(CC(C4)C2)C3)=N1
InChIInChI=1S/C23H28FNO/c1-22(2)13-17-8-18(24)3-4-19(17)20(25-22)9-21(26)23-10-14-5-15(11-23)7-16(6-14)12-23/h3-4,8,14-16H,5-7,9-13H2,1-2H3
InChIKeyUEYVXBFIBARPRR-UHFFFAOYSA-N
MW353.48 g/mol
LogP5.13
Rot. Bonds3

About 1-(1-adamantyl)-2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone

1-(1-adamantyl)-2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone (PubChem CID 91335129) has the molecular formula C23H28FNO and a molecular weight of 353.48 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
PubChem CID91335129
Molecular FormulaC23H28FNO
Molecular Weight353.48 g/mol
Exact Mass353.22
IUPAC Name1-(1-adamantyl)-2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
SMILESCC1(C)Cc2cc(F)ccc2C(CC(=O)C23CC4CC(CC(C4)C2)C3)=N1
InChIInChI=1S/C23H28FNO/c1-22(2)13-17-8-18(24)3-4-19(17)20(25-22)9-21(26)23-10-14-5-15(11-23)7-16(6-14)12-23/h3-4,8,14-16H,5-7,9-13H2,1-2H3
InChIKeyUEYVXBFIBARPRR-UHFFFAOYSA-N
XLogP5.13
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.48
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,3-dimethyl-4H-isoquinolin-1-yl)propan-2-one
CID 2865089
1-(4,4-Dimethyl-2,6-dioxocyclohexyl)-3,3-dimethyl-3,4-dihydroisoquinoline
CID 14947009
1-(alpha-Acetylbenzyl)-3,3-dimethyl-3,4-dihydroisoquinoline
CID 78436461
2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-1-one
CID 22290558
1-(1-adamantyl)-2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
CID 90688595
2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
CID 90826882
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(2-fluorophenyl)ethanone
CID 90975039
1-cycloheptyl-2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
CID 90998348
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-fluorophenyl)ethanone
CID 91061337
1-cyclohexyl-2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
CID 91138069
1-cyclohexyl-2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
CID 91159180
2-(5-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
CID 91217369

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
The IUPAC name of 1-(1-adamantyl)-2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone (CID 91335129) is 1-(1-adamantyl)-2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
The canonical SMILES for 1-(1-adamantyl)-2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone is CC1(C)Cc2cc(F)ccc2C(CC(=O)C23CC4CC(CC(C4)C2)C3)=N1.
What is the InChIKey of 1-(1-adamantyl)-2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
The InChIKey is UEYVXBFIBARPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO/c1-22(2)13-17-8-18(24)3-4-19(17)20(25-22)9-21(26)23-10-14-5-15(11-23)7-16(6-14)12-23/h3-4,8,14-16H,5-7,9-13H2,1-2H3.
What are the key properties of 1-(1-adamantyl)-2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
1-(1-adamantyl)-2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone has a molecular weight of 353.48 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone is sourced from PubChem (CID 91335129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).