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

C25H31FN2O2 — CID 155397582

IUPAC1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-2-(1-methylpiperidin-4-yl)oxypropan-1-one
SMILESCN1CCC(OC(C)(C)C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)CC1
InChIInChI=1S/C25H31FN2O2/c1-25(2,30-21-13-15-27(3)16-14-21)24(29)28-17-12-18-6-4-5-7-22(18)23(28)19-8-10-20(26)11-9-19/h4-11,21,23H,12-17H2,1-3H3/t23-/m0/s1
InChIKeyGWCGUFRAHYULPY-QHCPKHFHSA-N
MW410.53 g/mol
LogP4.19
Rot. Bonds4

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

1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-2-(1-methylpiperidin-4-yl)oxypropan-1-one (PubChem CID 155397582) has the molecular formula C25H31FN2O2 and a molecular weight of 410.53 g/mol. Its IUPAC name is 1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-2-(1-methylpiperidin-4-yl)oxypropan-1-one.

Molecular Properties

Compound Name1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-2-(1-methylpiperidin-4-yl)oxypropan-1-one
PubChem CID155397582
Molecular FormulaC25H31FN2O2
Molecular Weight410.53 g/mol
Exact Mass410.24
IUPAC Name1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-2-(1-methylpiperidin-4-yl)oxypropan-1-one
SMILESCN1CCC(OC(C)(C)C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)CC1
InChIInChI=1S/C25H31FN2O2/c1-25(2,30-21-13-15-27(3)16-14-21)24(29)28-17-12-18-6-4-5-7-22(18)23(28)19-8-10-20(26)11-9-19/h4-11,21,23H,12-17H2,1-3H3/t23-/m0/s1
InChIKeyGWCGUFRAHYULPY-QHCPKHFHSA-N
XLogP4.19
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-9-[2-(2,5-Difluorophenyl)ethyl]-4-ethyl-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118561036
(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
2-Methyl-9-(2-phenylethyl)-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118561045
(2R)-9-[2-(2,3-difluorophenyl)ethyl]-4-ethyl-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118561099
2-Methyl-4,9-bis(2-phenylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562325
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
(2R)-9-[2-(2,4-difluorophenyl)ethyl]-4-ethyl-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 162644152
(2R)-9-[2-(2,6-difluorophenyl)ethyl]-4-ethyl-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 162655458

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-2-(1-methylpiperidin-4-yl)oxypropan-1-one?
The IUPAC name of 1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-2-(1-methylpiperidin-4-yl)oxypropan-1-one (CID 155397582) is 1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-2-(1-methylpiperidin-4-yl)oxypropan-1-one.
What is the SMILES notation for 1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-2-(1-methylpiperidin-4-yl)oxypropan-1-one?
The canonical SMILES for 1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-2-(1-methylpiperidin-4-yl)oxypropan-1-one is CN1CCC(OC(C)(C)C(=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-methyl-2-(1-methylpiperidin-4-yl)oxypropan-1-one?
The InChIKey is GWCGUFRAHYULPY-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H31FN2O2/c1-25(2,30-21-13-15-27(3)16-14-21)24(29)28-17-12-18-6-4-5-7-22(18)23(28)19-8-10-20(26)11-9-19/h4-11,21,23H,12-17H2,1-3H3/t23-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-2-(1-methylpiperidin-4-yl)oxypropan-1-one?
1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-2-(1-methylpiperidin-4-yl)oxypropan-1-one has a molecular weight of 410.53 g/mol, XLogP of 4.19, 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-methyl-2-(1-methylpiperidin-4-yl)oxypropan-1-one is sourced from PubChem (CID 155397582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).