1-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-hydroxycyclopentyl)ethanone

C17H22FNO2 — CID 96521690

IUPAC1-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-hydroxycyclopentyl)ethanone
SMILESC[C@H]1c2cc(F)ccc2CCN1C(=O)CC1(O)CCCC1
InChIInChI=1S/C17H22FNO2/c1-12-15-10-14(18)5-4-13(15)6-9-19(12)16(20)11-17(21)7-2-3-8-17/h4-5,10,12,21H,2-3,6-9,11H2,1H3/t12-/m0/s1
InChIKeyFYUUHCPBTQAKOX-LBPRGKRZSA-N
MW291.37 g/mol
LogP2.97
Rot. Bonds2

About 1-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-hydroxycyclopentyl)ethanone

1-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-hydroxycyclopentyl)ethanone (PubChem CID 96521690) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is 1-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-hydroxycyclopentyl)ethanone.

Molecular Properties

Compound Name1-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-hydroxycyclopentyl)ethanone
PubChem CID96521690
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Name1-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-hydroxycyclopentyl)ethanone
SMILESC[C@H]1c2cc(F)ccc2CCN1C(=O)CC1(O)CCCC1
InChIInChI=1S/C17H22FNO2/c1-12-15-10-14(18)5-4-13(15)6-9-19(12)16(20)11-17(21)7-2-3-8-17/h4-5,10,12,21H,2-3,6-9,11H2,1H3/t12-/m0/s1
InChIKeyFYUUHCPBTQAKOX-LBPRGKRZSA-N
XLogP2.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-hydroxycyclopentyl)ethanone with MolForge

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Related Compounds

1-(6-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-hydroxycyclohexyl)ethanone
CID 111539902
1-[3-[(1R)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]azepan-2-one
CID 125160342
(2,4-difluorophenyl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 86954607
2-(3,4-dimethylphenoxy)-1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 86954610
2-(5-amino-3-methylpyrazol-1-yl)-1-[(1R)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 125155908
(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methyl-2H-triazol-4-yl)methanone
CID 118766923
(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(3-fluoro-4-methylphenyl)methanone
CID 86954667
(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-3-yl)methanone
CID 84584149
1-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 86954623
5-[3-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 118793447
6-ethyl-4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1H-pyridin-2-one
CID 74247646
(4,5-dichloro-1-methylpyrrol-2-yl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 86954520

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-hydroxycyclopentyl)ethanone?
The IUPAC name of 1-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-hydroxycyclopentyl)ethanone (CID 96521690) is 1-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-hydroxycyclopentyl)ethanone.
What is the SMILES notation for 1-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-hydroxycyclopentyl)ethanone?
The canonical SMILES for 1-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-hydroxycyclopentyl)ethanone is C[C@H]1c2cc(F)ccc2CCN1C(=O)CC1(O)CCCC1.
What is the InChIKey of 1-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-hydroxycyclopentyl)ethanone?
The InChIKey is FYUUHCPBTQAKOX-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22FNO2/c1-12-15-10-14(18)5-4-13(15)6-9-19(12)16(20)11-17(21)7-2-3-8-17/h4-5,10,12,21H,2-3,6-9,11H2,1H3/t12-/m0/s1.
What are the key properties of 1-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-hydroxycyclopentyl)ethanone?
1-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-hydroxycyclopentyl)ethanone has a molecular weight of 291.37 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-hydroxycyclopentyl)ethanone is sourced from PubChem (CID 96521690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).