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

C20H29FN2O3 — CID 59396307

IUPAC1-[6-fluoro-1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone
SMILESCOCC1c2ccc(F)cc2CCN1C(=O)CNCC1(O)CCCCC1
InChIInChI=1S/C20H29FN2O3/c1-26-13-18-17-6-5-16(21)11-15(17)7-10-23(18)19(24)12-22-14-20(25)8-3-2-4-9-20/h5-6,11,18,22,25H,2-4,7-10,12-14H2,1H3
InChIKeyRCQPQATZXMNGGV-UHFFFAOYSA-N
MW364.46 g/mol
LogP2.18
Rot. Bonds6

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

1-[6-fluoro-1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone (PubChem CID 59396307) has the molecular formula C20H29FN2O3 and a molecular weight of 364.46 g/mol. Its IUPAC name is 1-[6-fluoro-1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone.

Molecular Properties

Compound Name1-[6-fluoro-1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone
PubChem CID59396307
Molecular FormulaC20H29FN2O3
Molecular Weight364.46 g/mol
Exact Mass364.22
IUPAC Name1-[6-fluoro-1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone
SMILESCOCC1c2ccc(F)cc2CCN1C(=O)CNCC1(O)CCCCC1
InChIInChI=1S/C20H29FN2O3/c1-26-13-18-17-6-5-16(21)11-15(17)7-10-23(18)19(24)12-22-14-20(25)8-3-2-4-9-20/h5-6,11,18,22,25H,2-4,7-10,12-14H2,1H3
InChIKeyRCQPQATZXMNGGV-UHFFFAOYSA-N
XLogP2.18
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[6-fluoro-1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone with MolForge

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Related Compounds

1-[8-fluoro-1-(methoxymethyl)-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone
CID 59396704
2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methyl-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 163475343
2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 59396311
1-(1-cyclohexyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone
CID 59396431
1-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-hydroxycyclohexyl)ethanone
CID 111539902
1-cyclohexyl-2-[2-[(1-hydroxycyclohexyl)methylamino]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide;oxalic acid
CID 67537629
1-(1,5-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone
CID 59396412
2-[(1-hydroxycyclohexyl)methylamino]-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 163693915
1-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-hydroxycyclopentyl)ethanone
CID 96521690
1-(5-chloro-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone
CID 59396296
1-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111438432
2-cyclohexyl-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 23908753

Frequently Asked Questions

What is the IUPAC name of 1-[6-fluoro-1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone?
The IUPAC name of 1-[6-fluoro-1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone (CID 59396307) is 1-[6-fluoro-1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone.
What is the SMILES notation for 1-[6-fluoro-1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone?
The canonical SMILES for 1-[6-fluoro-1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone is COCC1c2ccc(F)cc2CCN1C(=O)CNCC1(O)CCCCC1.
What is the InChIKey of 1-[6-fluoro-1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone?
The InChIKey is RCQPQATZXMNGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O3/c1-26-13-18-17-6-5-16(21)11-15(17)7-10-23(18)19(24)12-22-14-20(25)8-3-2-4-9-20/h5-6,11,18,22,25H,2-4,7-10,12-14H2,1H3.
What are the key properties of 1-[6-fluoro-1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone?
1-[6-fluoro-1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone has a molecular weight of 364.46 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-fluoro-1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone is sourced from PubChem (CID 59396307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).