1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[(2-fluoro-4-methoxyphenyl)methylamino]ethanone

C19H27FN2O2 — CID 177146098

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[(2-fluoro-4-methoxyphenyl)methylamino]ethanone
SMILESCOc1ccc(CNCC(=O)N2CCCC3CCCCC32)c(F)c1
InChIInChI=1S/C19H27FN2O2/c1-24-16-9-8-15(17(20)11-16)12-21-13-19(23)22-10-4-6-14-5-2-3-7-18(14)22/h8-9,11,14,18,21H,2-7,10,12-13H2,1H3
InChIKeyVVAAHIIJCNTLIF-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.11
Rot. Bonds5

About 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[(2-fluoro-4-methoxyphenyl)methylamino]ethanone

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[(2-fluoro-4-methoxyphenyl)methylamino]ethanone (PubChem CID 177146098) has the molecular formula C19H27FN2O2 and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[(2-fluoro-4-methoxyphenyl)methylamino]ethanone.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[(2-fluoro-4-methoxyphenyl)methylamino]ethanone
PubChem CID177146098
Molecular FormulaC19H27FN2O2
Molecular Weight334.44 g/mol
Exact Mass334.21
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[(2-fluoro-4-methoxyphenyl)methylamino]ethanone
SMILESCOc1ccc(CNCC(=O)N2CCCC3CCCCC32)c(F)c1
InChIInChI=1S/C19H27FN2O2/c1-24-16-9-8-15(17(20)11-16)12-21-13-19(23)22-10-4-6-14-5-2-3-7-18(14)22/h8-9,11,14,18,21H,2-7,10,12-13H2,1H3
InChIKeyVVAAHIIJCNTLIF-UHFFFAOYSA-N
XLogP3.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]ethanone;N-methylmethanamine
CID 177146153
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]ethanone;methanol
CID 177146084
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 86842865
1-(2-cyclobutylpyrrolidin-1-yl)-2-(cyclopropylmethylamino)ethanone
CID 119765732
1-(4-ethylcyclohexyl)-N-[(2-fluoro-4-methoxyphenyl)methyl]methanamine
CID 102876292
2-cyclopentyloxy-N-[(2-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 102876414
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]ethanone;azetidine
CID 177146134
(5S)-3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-5-(6-methoxynaphthalen-2-yl)-5-methylimidazolidine-2,4-dione
CID 41311848
N-[2-(2-cyclopentylpyrrolidin-1-yl)-2-oxoethyl]-3,4-dimethoxybenzamide
CID 136578451
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
CID 9345629
1-[(2-fluoro-4-methoxyphenyl)methyl]-3-methylpiperidine-2-carboxylic acid
CID 107072262
N-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-methylpiperidin-1-yl)propan-1-amine
CID 102876221

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[(2-fluoro-4-methoxyphenyl)methylamino]ethanone?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[(2-fluoro-4-methoxyphenyl)methylamino]ethanone (CID 177146098) is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[(2-fluoro-4-methoxyphenyl)methylamino]ethanone.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[(2-fluoro-4-methoxyphenyl)methylamino]ethanone?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[(2-fluoro-4-methoxyphenyl)methylamino]ethanone is COc1ccc(CNCC(=O)N2CCCC3CCCCC32)c(F)c1.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[(2-fluoro-4-methoxyphenyl)methylamino]ethanone?
The InChIKey is VVAAHIIJCNTLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O2/c1-24-16-9-8-15(17(20)11-16)12-21-13-19(23)22-10-4-6-14-5-2-3-7-18(14)22/h8-9,11,14,18,21H,2-7,10,12-13H2,1H3.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[(2-fluoro-4-methoxyphenyl)methylamino]ethanone?
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[(2-fluoro-4-methoxyphenyl)methylamino]ethanone has a molecular weight of 334.44 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[(2-fluoro-4-methoxyphenyl)methylamino]ethanone is sourced from PubChem (CID 177146098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).