[(3R,4S)-3-fluoro-4-[4-(8-methylquinolin-7-yl)phenoxy]piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone;hydrochloride

C26H28ClFN2O3 — CID 155323728

IUPAC[(3R,4S)-3-fluoro-4-[4-(8-methylquinolin-7-yl)phenoxy]piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone;hydrochloride
SMILESCc1c(-c2ccc(O[C@H]3CCN(C(=O)[C@H]4CCCO4)C[C@H]3F)cc2)ccc2cccnc12.Cl
InChIInChI=1S/C26H27FN2O3.ClH/c1-17-21(11-8-19-4-2-13-28-25(17)19)18-6-9-20(10-7-18)32-23-12-14-29(16-22(23)27)26(30)24-5-3-15-31-24;/h2,4,6-11,13,22-24H,3,5,12,14-16H2,1H3;1H/t22-,23+,24-;/m1./s1
InChIKeyGVJYQKRBMTZRNT-SJUVJREQSA-N
MW470.97 g/mol
LogP5.13
Rot. Bonds4

About [(3R,4S)-3-fluoro-4-[4-(8-methylquinolin-7-yl)phenoxy]piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone;hydrochloride

[(3R,4S)-3-fluoro-4-[4-(8-methylquinolin-7-yl)phenoxy]piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone;hydrochloride (PubChem CID 155323728) has the molecular formula C26H28ClFN2O3 and a molecular weight of 470.97 g/mol. Its IUPAC name is [(3R,4S)-3-fluoro-4-[4-(8-methylquinolin-7-yl)phenoxy]piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3R,4S)-3-fluoro-4-[4-(8-methylquinolin-7-yl)phenoxy]piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone;hydrochloride
PubChem CID155323728
Molecular FormulaC26H28ClFN2O3
Molecular Weight470.97 g/mol
Exact Mass470.18
IUPAC Name[(3R,4S)-3-fluoro-4-[4-(8-methylquinolin-7-yl)phenoxy]piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone;hydrochloride
SMILESCc1c(-c2ccc(O[C@H]3CCN(C(=O)[C@H]4CCCO4)C[C@H]3F)cc2)ccc2cccnc12.Cl
InChIInChI=1S/C26H27FN2O3.ClH/c1-17-21(11-8-19-4-2-13-28-25(17)19)18-6-9-20(10-7-18)32-23-12-14-29(16-22(23)27)26(30)24-5-3-15-31-24;/h2,4,6-11,13,22-24H,3,5,12,14-16H2,1H3;1H/t22-,23+,24-;/m1./s1
InChIKeyGVJYQKRBMTZRNT-SJUVJREQSA-N
XLogP5.13
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.97
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,5R)-3-[4-(8-methylquinolin-7-yl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]-[(2R)-oxolan-2-yl]methanone
CID 140759164
[3-(2-hydroxy-1-methoxyethyl)-4-[4-(8-methylquinolin-7-yl)phenyl]sulfanylpiperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 155358428
[4-[1-[4-(8-chloroquinolin-7-yl)phenyl]-1-iodoethyl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 174171465
7-[4-(8-methylquinolin-7-yl)phenoxy]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 175917864
[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 91946535
1-methylpyrrolidine;4-[4-(8-methylquinolin-7-yl)phenoxy]piperidine-1-carbaldehyde
CID 145214187
[4-[1-[4-(6-methylquinolin-7-yl)phenyl]cyclopropyl]piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 155337466
[3-(4-methylphenoxy)azetidin-1-yl]-[1-(oxolane-2-carbonyl)piperidin-4-yl]methanone
CID 90652723
4-[4-(5-methylimidazo[1,2-a]pyridin-6-yl)phenoxy]piperidine-1-carboxamide;[(2S)-1-methylpyrrolidin-2-yl]-[4-[4-(8-methylquinolin-7-yl)phenoxy]piperidin-1-yl]methanone;[(2R)-1-methylpyrrolidin-2-yl]-[4-[4-(8-methylquinolin-7-yl)phenoxy]piperidin-1-yl]methanone
CID 175127712
1-[(2S,4S)-2-methyl-4-[4-(8-methylquinolin-7-yl)phenoxy]piperidin-1-yl]butan-1-one
CID 134285845
[4-(1,6-naphthyridin-8-yl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 91953490
[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 110639052

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-fluoro-4-[4-(8-methylquinolin-7-yl)phenoxy]piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone;hydrochloride?
The IUPAC name of [(3R,4S)-3-fluoro-4-[4-(8-methylquinolin-7-yl)phenoxy]piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone;hydrochloride (CID 155323728) is [(3R,4S)-3-fluoro-4-[4-(8-methylquinolin-7-yl)phenoxy]piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone;hydrochloride.
What is the SMILES notation for [(3R,4S)-3-fluoro-4-[4-(8-methylquinolin-7-yl)phenoxy]piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone;hydrochloride?
The canonical SMILES for [(3R,4S)-3-fluoro-4-[4-(8-methylquinolin-7-yl)phenoxy]piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone;hydrochloride is Cc1c(-c2ccc(O[C@H]3CCN(C(=O)[C@H]4CCCO4)C[C@H]3F)cc2)ccc2cccnc12.Cl.
What is the InChIKey of [(3R,4S)-3-fluoro-4-[4-(8-methylquinolin-7-yl)phenoxy]piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone;hydrochloride?
The InChIKey is GVJYQKRBMTZRNT-SJUVJREQSA-N. The full InChI is InChI=1S/C26H27FN2O3.ClH/c1-17-21(11-8-19-4-2-13-28-25(17)19)18-6-9-20(10-7-18)32-23-12-14-29(16-22(23)27)26(30)24-5-3-15-31-24;/h2,4,6-11,13,22-24H,3,5,12,14-16H2,1H3;1H/t22-,23+,24-;/m1./s1.
What are the key properties of [(3R,4S)-3-fluoro-4-[4-(8-methylquinolin-7-yl)phenoxy]piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone;hydrochloride?
[(3R,4S)-3-fluoro-4-[4-(8-methylquinolin-7-yl)phenoxy]piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone;hydrochloride has a molecular weight of 470.97 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-fluoro-4-[4-(8-methylquinolin-7-yl)phenoxy]piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone;hydrochloride is sourced from PubChem (CID 155323728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).