2-[(3R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone

C25H27FN4O3 — CID 52501728

IUPAC2-[(3R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCOc1ccc2c(c1)CCCN2C(=O)CN1CCC[C@@H](c2nc(-c3ccc(F)cc3)no2)C1
InChIInChI=1S/C25H27FN4O3/c1-32-21-10-11-22-18(14-21)4-3-13-30(22)23(31)16-29-12-2-5-19(15-29)25-27-24(28-33-25)17-6-8-20(26)9-7-17/h6-11,14,19H,2-5,12-13,15-16H2,1H3/t19-/m1/s1
InChIKeyRCEXHKRCDXGQEG-LJQANCHMSA-N
MW450.51 g/mol
LogP4.04
Rot. Bonds5

About 2-[(3R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone

2-[(3R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 52501728) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is 2-[(3R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(3R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID52501728
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC Name2-[(3R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCOc1ccc2c(c1)CCCN2C(=O)CN1CCC[C@@H](c2nc(-c3ccc(F)cc3)no2)C1
InChIInChI=1S/C25H27FN4O3/c1-32-21-10-11-22-18(14-21)4-3-13-30(22)23(31)16-29-12-2-5-19(15-29)25-27-24(28-33-25)17-6-8-20(26)9-7-17/h6-11,14,19H,2-5,12-13,15-16H2,1H3/t19-/m1/s1
InChIKeyRCEXHKRCDXGQEG-LJQANCHMSA-N
XLogP4.04
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 3553771
1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119919154
1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 42760396
3-(4-fluorophenyl)-5-[(3R)-1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 1453941
1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methylpropan-2-ol
CID 111112622
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid
CID 154385499
1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 3226063
(3R)-N-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 1456358
3-(4-methoxyphenyl)-5-[(3S)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-3-yl]-1,2,4-oxadiazole
CID 27443705
[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 3225906
[(3R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1454031
(1-aminocyclohexyl)-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 119313769

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-[(3R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 52501728) is 2-[(3R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-[(3R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-[(3R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone is COc1ccc2c(c1)CCCN2C(=O)CN1CCC[C@@H](c2nc(-c3ccc(F)cc3)no2)C1.
What is the InChIKey of 2-[(3R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is RCEXHKRCDXGQEG-LJQANCHMSA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-32-21-10-11-22-18(14-21)4-3-13-30(22)23(31)16-29-12-2-5-19(15-29)25-27-24(28-33-25)17-6-8-20(26)9-7-17/h6-11,14,19H,2-5,12-13,15-16H2,1H3/t19-/m1/s1.
What are the key properties of 2-[(3R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-[(3R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 450.51 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 52501728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).