1-(6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone

C21H31FN2O2 — CID 25119857

IUPAC1-(6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone
SMILESCC(C)C1c2ccc(F)cc2CCN1C(=O)CNCC1(O)CCCCC1
InChIInChI=1S/C21H31FN2O2/c1-15(2)20-18-7-6-17(22)12-16(18)8-11-24(20)19(25)13-23-14-21(26)9-4-3-5-10-21/h6-7,12,15,20,23,26H,3-5,8-11,13-14H2,1-2H3
InChIKeyIEJFVCIFIJEUJI-UHFFFAOYSA-N
MW362.49 g/mol
LogP3.19
Rot. Bonds5

About 1-(6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone

1-(6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone (PubChem CID 25119857) has the molecular formula C21H31FN2O2 and a molecular weight of 362.49 g/mol. Its IUPAC name is 1-(6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone.

Molecular Properties

Compound Name1-(6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone
PubChem CID25119857
Molecular FormulaC21H31FN2O2
Molecular Weight362.49 g/mol
Exact Mass362.24
IUPAC Name1-(6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone
SMILESCC(C)C1c2ccc(F)cc2CCN1C(=O)CNCC1(O)CCCCC1
InChIInChI=1S/C21H31FN2O2/c1-15(2)20-18-7-6-17(22)12-16(18)8-11-24(20)19(25)13-23-14-21(26)9-4-3-5-10-21/h6-7,12,15,20,23,26H,3-5,8-11,13-14H2,1-2H3
InChIKeyIEJFVCIFIJEUJI-UHFFFAOYSA-N
XLogP3.19
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 4885140
(2S)-2-[(3S)-3-butyl-2-oxopyrrolidin-1-yl]-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]propanamide
CID 24997666
1-[({2-[(1S)-1-cyclohexyl-3,4-dihydroisoquinolin-2(1H)-yl]-2-oxoethyl}amino)methyl]cyclohexanol
CID 25067546
1-(1-cyclohexyl-7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 25119856
2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methyl-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 25119860
(2S,3S)-3-methyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
CID 25575840
1-(8-fluoro-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 59396210
2-[(1-hydroxycyclohexyl)methylamino]-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 59396246
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone
CID 59396249
2-[(1-hydroxycyclohexyl)methylamino]-1-(1-pentan-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 59396348
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2S)-2-hydroxybutyl]amino]ethanone
CID 59396356
1-(1-cyclohexyl-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 59396534

Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone?
The IUPAC name of 1-(6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone (CID 25119857) is 1-(6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone.
What is the SMILES notation for 1-(6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone?
The canonical SMILES for 1-(6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone is CC(C)C1c2ccc(F)cc2CCN1C(=O)CNCC1(O)CCCCC1.
What is the InChIKey of 1-(6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone?
The InChIKey is IEJFVCIFIJEUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN2O2/c1-15(2)20-18-7-6-17(22)12-16(18)8-11-24(20)19(25)13-23-14-21(26)9-4-3-5-10-21/h6-7,12,15,20,23,26H,3-5,8-11,13-14H2,1-2H3.
What are the key properties of 1-(6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone?
1-(6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone has a molecular weight of 362.49 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone is sourced from PubChem (CID 25119857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).