2-[(1S)-3-(oxan-4-ylimino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one

C24H29F3N2O3 — CID 162580386

IUPAC2-[(1S)-3-(oxan-4-ylimino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one
SMILESCC(C)[C@]1(C(=O)N2CC(=O)c3ccc(C(F)(F)F)cc3C2)CC/C(=N\C2CCOCC2)C1
InChIInChI=1S/C24H29F3N2O3/c1-15(2)23(8-5-19(12-23)28-18-6-9-32-10-7-18)22(31)29-13-16-11-17(24(25,26)27)3-4-20(16)21(30)14-29/h3-4,11,15,18H,5-10,12-14H2,1-2H3/b28-19+/t23-/m0/s1
InChIKeyGEMLBJMNVSJPMK-FLZWBEAESA-N
MW450.50 g/mol
LogP4.68
Rot. Bonds3

About 2-[(1S)-3-(oxan-4-ylimino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one

2-[(1S)-3-(oxan-4-ylimino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one (PubChem CID 162580386) has the molecular formula C24H29F3N2O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is 2-[(1S)-3-(oxan-4-ylimino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one.

Molecular Properties

Compound Name2-[(1S)-3-(oxan-4-ylimino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one
PubChem CID162580386
Molecular FormulaC24H29F3N2O3
Molecular Weight450.50 g/mol
Exact Mass450.21
IUPAC Name2-[(1S)-3-(oxan-4-ylimino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one
SMILESCC(C)[C@]1(C(=O)N2CC(=O)c3ccc(C(F)(F)F)cc3C2)CC/C(=N\C2CCOCC2)C1
InChIInChI=1S/C24H29F3N2O3/c1-15(2)23(8-5-19(12-23)28-18-6-9-32-10-7-18)22(31)29-13-16-11-17(24(25,26)27)3-4-20(16)21(30)14-29/h3-4,11,15,18H,5-10,12-14H2,1-2H3/b28-19+/t23-/m0/s1
InChIKeyGEMLBJMNVSJPMK-FLZWBEAESA-N
XLogP4.68
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one
CID 142827000
[(1R)-1-[(1S)-3-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-1-[4-oxo-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]cyclopentyl]ethyl] acetate
CID 58629599
[(1S)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;2,2,2-trifluoro-1-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 158279913
3-oxocyclopentane-1-carboxylic acid;3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentan-1-one
CID 159485755
2,2,2-trifluoro-N-[(1R,3S)-3-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-propan-2-ylcyclopentyl]-N-(oxan-4-yl)acetamide
CID 58629619
[5-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone
CID 142976732
1-[(4R)-2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-4-yl]imidazolidin-2-one;1-[(4S)-2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-4-yl]imidazolidin-2-one
CID 159319266
[(1S,3R)-3-(4-fluoropiperidin-1-yl)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 59703274
[1,1-dioxo-6-(trifluoromethyl)-2,4-dihydro-1lambda6,3-benzothiazin-3-yl]-[(1R,3S)-1-(1-hydroxyethyl)-3-[methyl(oxan-4-yl)amino]cyclopentyl]methanone
CID 10074858
[(1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 58784550
[(2S,4S)-4-propan-2-yl-2-[[3-(trifluoromethyl)oxan-4-yl]amino]piperidin-4-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 147723558
[(1S,3R)-1-[(1R)-1-hydroxyethyl]-3-(oxan-4-ylamino)cyclopentyl]-[4-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 71069535

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-3-(oxan-4-ylimino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one?
The IUPAC name of 2-[(1S)-3-(oxan-4-ylimino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one (CID 162580386) is 2-[(1S)-3-(oxan-4-ylimino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one.
What is the SMILES notation for 2-[(1S)-3-(oxan-4-ylimino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one?
The canonical SMILES for 2-[(1S)-3-(oxan-4-ylimino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one is CC(C)[C@]1(C(=O)N2CC(=O)c3ccc(C(F)(F)F)cc3C2)CC/C(=N\C2CCOCC2)C1.
What is the InChIKey of 2-[(1S)-3-(oxan-4-ylimino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one?
The InChIKey is GEMLBJMNVSJPMK-FLZWBEAESA-N. The full InChI is InChI=1S/C24H29F3N2O3/c1-15(2)23(8-5-19(12-23)28-18-6-9-32-10-7-18)22(31)29-13-16-11-17(24(25,26)27)3-4-20(16)21(30)14-29/h3-4,11,15,18H,5-10,12-14H2,1-2H3/b28-19+/t23-/m0/s1.
What are the key properties of 2-[(1S)-3-(oxan-4-ylimino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one?
2-[(1S)-3-(oxan-4-ylimino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one has a molecular weight of 450.50 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-3-(oxan-4-ylimino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one is sourced from PubChem (CID 162580386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).