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

C20H26FNO — CID 90998348

IUPAC1-cycloheptyl-2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
SMILESCC1(C)Cc2cc(F)ccc2C(CC(=O)C2CCCCCC2)=N1
InChIInChI=1S/C20H26FNO/c1-20(2)13-15-11-16(21)9-10-17(15)18(22-20)12-19(23)14-7-5-3-4-6-8-14/h9-11,14H,3-8,12-13H2,1-2H3
InChIKeyOITGBURJXBKJFD-UHFFFAOYSA-N
MW315.43 g/mol
LogP4.88
Rot. Bonds3

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

1-cycloheptyl-2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone (PubChem CID 90998348) has the molecular formula C20H26FNO and a molecular weight of 315.43 g/mol. Its IUPAC name is 1-cycloheptyl-2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone.

Molecular Properties

Compound Name1-cycloheptyl-2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
PubChem CID90998348
Molecular FormulaC20H26FNO
Molecular Weight315.43 g/mol
Exact Mass315.20
IUPAC Name1-cycloheptyl-2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
SMILESCC1(C)Cc2cc(F)ccc2C(CC(=O)C2CCCCCC2)=N1
InChIInChI=1S/C20H26FNO/c1-20(2)13-15-11-16(21)9-10-17(15)18(22-20)12-19(23)14-7-5-3-4-6-8-14/h9-11,14H,3-8,12-13H2,1-2H3
InChIKeyOITGBURJXBKJFD-UHFFFAOYSA-N
XLogP4.88
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.43
LogP ≤ 54.88
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-Isoquinolineacetamide, 3,4-dihydro-3,3-dimethyl-alpha-(3-methylbutyl)-, monohydrochloride
CID 2853486
1-Isoquinolineacetamide, 3,4-dihydro-3,3-dimethyl-alpha-(1-methylethyl)-, monohydrochloride
CID 3078419
2-(4'H-spiro[cyclohexane-1,3'-isoquinolin]-1'-yl)pentanamide
CID 2928659
1-(4,4-Dimethyl-2,6-dioxocyclohexyl)-3,3-dimethyl-3,4-dihydroisoquinoline
CID 14947009
Cambridge id 5353235
CID 2850365
2-(3,3-Dimethyl-3,4-dihydroisoquinolin-1-yl)-4-methylpentanamide
CID 5213309
1-(alpha-Acetylbenzyl)-3,3-dimethyl-3,4-dihydroisoquinoline
CID 78436461
2-(3,3-Dimethyl-3,4-dihydroisoquinolin-1-yl)-5-methylhexanamide
CID 2853487
2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-1-one
CID 22290558
4-(3-fluorophenyl)-2-methyl-4,6,7,8-tetrahydro-3H-quinolin-5-one
CID 53924971
8-fluoro-4,4a,5,6-tetrahydro-2H-benzo[h]quinolin-3-one
CID 54462271

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
The IUPAC name of 1-cycloheptyl-2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone (CID 90998348) is 1-cycloheptyl-2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone.
What is the SMILES notation for 1-cycloheptyl-2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
The canonical SMILES for 1-cycloheptyl-2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone is CC1(C)Cc2cc(F)ccc2C(CC(=O)C2CCCCCC2)=N1.
What is the InChIKey of 1-cycloheptyl-2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
The InChIKey is OITGBURJXBKJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FNO/c1-20(2)13-15-11-16(21)9-10-17(15)18(22-20)12-19(23)14-7-5-3-4-6-8-14/h9-11,14H,3-8,12-13H2,1-2H3.
What are the key properties of 1-cycloheptyl-2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
1-cycloheptyl-2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone has a molecular weight of 315.43 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone is sourced from PubChem (CID 90998348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).