1-[8-fluoro-1-(methoxymethyl)-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone

C21H31FN2O3 — CID 59396704

IUPAC1-[8-fluoro-1-(methoxymethyl)-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone
SMILESCOCC1c2c(ccc(C)c2F)CCN1C(=O)CNCC1(O)CCCCC1
InChIInChI=1S/C21H31FN2O3/c1-15-6-7-16-8-11-24(17(13-27-2)19(16)20(15)22)18(25)12-23-14-21(26)9-4-3-5-10-21/h6-7,17,23,26H,3-5,8-14H2,1-2H3
InChIKeyDQIUJCJANNMRPN-UHFFFAOYSA-N
MW378.49 g/mol
LogP2.49
Rot. Bonds6

About 1-[8-fluoro-1-(methoxymethyl)-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone

1-[8-fluoro-1-(methoxymethyl)-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone (PubChem CID 59396704) has the molecular formula C21H31FN2O3 and a molecular weight of 378.49 g/mol. Its IUPAC name is 1-[8-fluoro-1-(methoxymethyl)-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone.

Molecular Properties

Compound Name1-[8-fluoro-1-(methoxymethyl)-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone
PubChem CID59396704
Molecular FormulaC21H31FN2O3
Molecular Weight378.49 g/mol
Exact Mass378.23
IUPAC Name1-[8-fluoro-1-(methoxymethyl)-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone
SMILESCOCC1c2c(ccc(C)c2F)CCN1C(=O)CNCC1(O)CCCCC1
InChIInChI=1S/C21H31FN2O3/c1-15-6-7-16-8-11-24(17(13-27-2)19(16)20(15)22)18(25)12-23-14-21(26)9-4-3-5-10-21/h6-7,17,23,26H,3-5,8-14H2,1-2H3
InChIKeyDQIUJCJANNMRPN-UHFFFAOYSA-N
XLogP2.49
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6-fluoro-1-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone
CID 59396307
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-(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-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4-hydroxyoxan-4-yl)methylamino]ethanone
CID 59396279
1-cyclohexyl-2-[2-[(1-hydroxycyclohexyl)methylamino]acetyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide;oxalic acid
CID 67537629
1-(5-chloro-1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxycyclohexyl)methylamino]ethanone
CID 59396296
1-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-hydroxycyclopentyl)ethanone
CID 96521690
2-[(1-hydroxycycloheptyl)methylamino]-N-phenylacetamide
CID 65122153
1-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1R,2R)-1,2-dihydroxycyclohexyl]methylamino]ethanone;oxalic acid
CID 67537813

Frequently Asked Questions

What is the IUPAC name of 1-[8-fluoro-1-(methoxymethyl)-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone?
The IUPAC name of 1-[8-fluoro-1-(methoxymethyl)-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone (CID 59396704) is 1-[8-fluoro-1-(methoxymethyl)-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone.
What is the SMILES notation for 1-[8-fluoro-1-(methoxymethyl)-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone?
The canonical SMILES for 1-[8-fluoro-1-(methoxymethyl)-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone is COCC1c2c(ccc(C)c2F)CCN1C(=O)CNCC1(O)CCCCC1.
What is the InChIKey of 1-[8-fluoro-1-(methoxymethyl)-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone?
The InChIKey is DQIUJCJANNMRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN2O3/c1-15-6-7-16-8-11-24(17(13-27-2)19(16)20(15)22)18(25)12-23-14-21(26)9-4-3-5-10-21/h6-7,17,23,26H,3-5,8-14H2,1-2H3.
What are the key properties of 1-[8-fluoro-1-(methoxymethyl)-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone?
1-[8-fluoro-1-(methoxymethyl)-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone has a molecular weight of 378.49 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-fluoro-1-(methoxymethyl)-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(1-hydroxycyclohexyl)methylamino]ethanone is sourced from PubChem (CID 59396704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).