(1R)-6-fluoro-1-methyl-2-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline

C17H25FN2O2S — CID 97045264

IUPAC(1R)-6-fluoro-1-methyl-2-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESC[C@@H]1c2ccc(F)cc2CCN1C[C@@H]1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C17H25FN2O2S/c1-13-17-6-5-16(18)10-15(17)7-9-19(13)11-14-4-3-8-20(12-14)23(2,21)22/h5-6,10,13-14H,3-4,7-9,11-12H2,1-2H3/t13-,14+/m1/s1
InChIKeyPKPGTZMPDBVQHZ-KGLIPLIRSA-N
MW340.46 g/mol
LogP2.42
Rot. Bonds3

About (1R)-6-fluoro-1-methyl-2-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline

(1R)-6-fluoro-1-methyl-2-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 97045264) has the molecular formula C17H25FN2O2S and a molecular weight of 340.46 g/mol. Its IUPAC name is (1R)-6-fluoro-1-methyl-2-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1R)-6-fluoro-1-methyl-2-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID97045264
Molecular FormulaC17H25FN2O2S
Molecular Weight340.46 g/mol
Exact Mass340.16
IUPAC Name(1R)-6-fluoro-1-methyl-2-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESC[C@@H]1c2ccc(F)cc2CCN1C[C@@H]1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C17H25FN2O2S/c1-13-17-6-5-16(18)10-15(17)7-9-19(13)11-14-4-3-8-20(12-14)23(2,21)22/h5-6,10,13-14H,3-4,7-9,11-12H2,1-2H3/t13-,14+/m1/s1
InChIKeyPKPGTZMPDBVQHZ-KGLIPLIRSA-N
XLogP2.42
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R)-6-fluoro-1-methyl-2-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

(3R)-N-[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-1-methylsulfonylpiperidine-3-carboxamide
CID 94646783
(3R)-3-[[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methyl]-1-methylsulfonylpiperidine
CID 129422437
1-(2,5-difluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 79612441
1-(3-fluorophenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine
CID 79610680
1-(4-fluoro-2-methylphenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol
CID 79609526
3-[3-chloro-2-(3-fluorophenyl)propyl]-1-methylsulfonylpiperidine
CID 79620402
[3-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-2-yl]methanamine;hydrochloride
CID 119926264
1-(3-fluorophenyl)-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]urea
CID 95154909
[1-[(6-fluoro-2,3-dihydroindol-1-yl)sulfonyl]piperidin-3-yl]methanamine
CID 103504236
3-[[2-(bromomethyl)pyrrolidin-1-yl]methyl]-1-methylsulfonylpiperidine
CID 80676287
2-(4-fluorophenyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-1-ol
CID 79620266
(2R)-2-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine
CID 82713447

Frequently Asked Questions

What is the IUPAC name of (1R)-6-fluoro-1-methyl-2-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1R)-6-fluoro-1-methyl-2-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline (CID 97045264) is (1R)-6-fluoro-1-methyl-2-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1R)-6-fluoro-1-methyl-2-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1R)-6-fluoro-1-methyl-2-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline is C[C@@H]1c2ccc(F)cc2CCN1C[C@@H]1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of (1R)-6-fluoro-1-methyl-2-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is PKPGTZMPDBVQHZ-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H25FN2O2S/c1-13-17-6-5-16(18)10-15(17)7-9-19(13)11-14-4-3-8-20(12-14)23(2,21)22/h5-6,10,13-14H,3-4,7-9,11-12H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of (1R)-6-fluoro-1-methyl-2-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline?
(1R)-6-fluoro-1-methyl-2-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 340.46 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-6-fluoro-1-methyl-2-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 97045264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).