3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-3-methylphenyl)methanone

C17H22FNO — CID 80718141

IUPAC3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCC3CCCCC3C2)c1F
InChIInChI=1S/C17H22FNO/c1-12-5-4-8-15(16(12)18)17(20)19-10-9-13-6-2-3-7-14(13)11-19/h4-5,8,13-14H,2-3,6-7,9-11H2,1H3
InChIKeyHQFBZBXRWPJSHT-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.79
Rot. Bonds1

About 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-3-methylphenyl)methanone

3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-3-methylphenyl)methanone (PubChem CID 80718141) has the molecular formula C17H22FNO and a molecular weight of 275.37 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-3-methylphenyl)methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-3-methylphenyl)methanone
PubChem CID80718141
Molecular FormulaC17H22FNO
Molecular Weight275.37 g/mol
Exact Mass275.17
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCC3CCCCC3C2)c1F
InChIInChI=1S/C17H22FNO/c1-12-5-4-8-15(16(12)18)17(20)19-10-9-13-6-2-3-7-14(13)11-19/h4-5,8,13-14H,2-3,6-7,9-11H2,1H3
InChIKeyHQFBZBXRWPJSHT-UHFFFAOYSA-N
XLogP3.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-3-methylphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-fluoro-3-methylphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 81481180
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-fluoro-3-methylphenyl)methanone
CID 80711637
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone
CID 40880014
[3-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-3-methylphenyl)methanone
CID 81478415
(2-fluoro-3-methylphenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115775406
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-aminophenyl)methanone
CID 28819844
[3-(bromomethyl)piperidin-1-yl]-(2-fluoro-3-methylphenyl)methanone
CID 81479115
(2-fluoro-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 80712132
(2-fluoro-3-methylphenyl)-(4-propan-2-ylazepan-1-yl)methanone
CID 81481697
(2-fluoro-3-methylphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 103765514
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-6-hydroxyphenyl)methanone
CID 104916531
1-(2-fluoro-3-methylbenzoyl)piperidine-4-carbothioamide
CID 81477321

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-3-methylphenyl)methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-3-methylphenyl)methanone (CID 80718141) is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-3-methylphenyl)methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-3-methylphenyl)methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCC3CCCCC3C2)c1F.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-3-methylphenyl)methanone?
The InChIKey is HQFBZBXRWPJSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO/c1-12-5-4-8-15(16(12)18)17(20)19-10-9-13-6-2-3-7-14(13)11-19/h4-5,8,13-14H,2-3,6-7,9-11H2,1H3.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-3-methylphenyl)methanone?
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-3-methylphenyl)methanone has a molecular weight of 275.37 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-3-methylphenyl)methanone is sourced from PubChem (CID 80718141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).