1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-methylpiperidin-4-yl)oxyethanone

C23H27FN2O2 — CID 155397383

IUPAC1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-methylpiperidin-4-yl)oxyethanone
SMILESCN1CCC(OCC(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)CC1
InChIInChI=1S/C23H27FN2O2/c1-25-13-11-20(12-14-25)28-16-22(27)26-15-10-17-4-2-3-5-21(17)23(26)18-6-8-19(24)9-7-18/h2-9,20,23H,10-16H2,1H3/t23-/m0/s1
InChIKeyJMSAYTIYBQSHOL-QHCPKHFHSA-N
MW382.48 g/mol
LogP3.41
Rot. Bonds4

About 1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-methylpiperidin-4-yl)oxyethanone

1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-methylpiperidin-4-yl)oxyethanone (PubChem CID 155397383) has the molecular formula C23H27FN2O2 and a molecular weight of 382.48 g/mol. Its IUPAC name is 1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-methylpiperidin-4-yl)oxyethanone.

Molecular Properties

Compound Name1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-methylpiperidin-4-yl)oxyethanone
PubChem CID155397383
Molecular FormulaC23H27FN2O2
Molecular Weight382.48 g/mol
Exact Mass382.21
IUPAC Name1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-methylpiperidin-4-yl)oxyethanone
SMILESCN1CCC(OCC(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)CC1
InChIInChI=1S/C23H27FN2O2/c1-25-13-11-20(12-14-25)28-16-22(27)26-15-10-17-4-2-3-5-21(17)23(26)18-6-8-19(24)9-7-18/h2-9,20,23H,10-16H2,1H3/t23-/m0/s1
InChIKeyJMSAYTIYBQSHOL-QHCPKHFHSA-N
XLogP3.41
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-methylpiperidin-4-yl)oxyethanone with MolForge

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Related Compounds

1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 46847868
(2R)-4-ethyl-9-[2-(2-fluorophenyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118560963
(2R)-4-ethyl-9-[2-(3-fluorophenyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118560969
4-Benzyl-2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562403
N-[(4-fluorophenyl)methyl]-2-methoxy-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 164851908
1-(9-Benzhydryl-3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyethanone
CID 3234683
2-((3,4-dihydroisoquinolin-2(1H)-yl)methyl)-5-(2-(2,6-dimethylmorpholino)-2-oxoethoxy)-4H-pyran-4-one
CID 18575719
4-[2-(2-Fluorophenyl)ethyl]-2-methyl-9-(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 162667151
(2R)-4-ethyl-9-[2-(4-fluorophenyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 162669410
2-(1-azabicyclo[2.2.2]octan-3-yloxy)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 164609787
(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl) (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 164612495
US10927128, Example 89
CID 135374653

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-methylpiperidin-4-yl)oxyethanone?
The IUPAC name of 1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-methylpiperidin-4-yl)oxyethanone (CID 155397383) is 1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-methylpiperidin-4-yl)oxyethanone.
What is the SMILES notation for 1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-methylpiperidin-4-yl)oxyethanone?
The canonical SMILES for 1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-methylpiperidin-4-yl)oxyethanone is CN1CCC(OCC(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-methylpiperidin-4-yl)oxyethanone?
The InChIKey is JMSAYTIYBQSHOL-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H27FN2O2/c1-25-13-11-20(12-14-25)28-16-22(27)26-15-10-17-4-2-3-5-21(17)23(26)18-6-8-19(24)9-7-18/h2-9,20,23H,10-16H2,1H3/t23-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-methylpiperidin-4-yl)oxyethanone?
1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-methylpiperidin-4-yl)oxyethanone has a molecular weight of 382.48 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-methylpiperidin-4-yl)oxyethanone is sourced from PubChem (CID 155397383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).