5-[[(3R,4R)-1-(2-cyclopentylethyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one

C22H31FN2O4 — CID 175894878

IUPAC5-[[(3R,4R)-1-(2-cyclopentylethyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2c(OC[C@]3(O)CCN(CCC4CCCC4)C[C@H]3O)ccc(F)c2N1
InChIInChI=1S/C22H31FN2O4/c23-17-6-7-18(16-5-8-20(27)24-21(16)17)29-14-22(28)10-12-25(13-19(22)26)11-9-15-3-1-2-4-15/h6-7,15,19,26,28H,1-5,8-14H2,(H,24,27)/t19-,22-/m1/s1
InChIKeyPQLAMPMZFLPULR-DENIHFKCSA-N
MW406.50 g/mol
LogP2.47
Rot. Bonds6

About 5-[[(3R,4R)-1-(2-cyclopentylethyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one

5-[[(3R,4R)-1-(2-cyclopentylethyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one (PubChem CID 175894878) has the molecular formula C22H31FN2O4 and a molecular weight of 406.50 g/mol. Its IUPAC name is 5-[[(3R,4R)-1-(2-cyclopentylethyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[[(3R,4R)-1-(2-cyclopentylethyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
PubChem CID175894878
Molecular FormulaC22H31FN2O4
Molecular Weight406.50 g/mol
Exact Mass406.23
IUPAC Name5-[[(3R,4R)-1-(2-cyclopentylethyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2c(OC[C@]3(O)CCN(CCC4CCCC4)C[C@H]3O)ccc(F)c2N1
InChIInChI=1S/C22H31FN2O4/c23-17-6-7-18(16-5-8-20(27)24-21(16)17)29-14-22(28)10-12-25(13-19(22)26)11-9-15-3-1-2-4-15/h6-7,15,19,26,28H,1-5,8-14H2,(H,24,27)/t19-,22-/m1/s1
InChIKeyPQLAMPMZFLPULR-DENIHFKCSA-N
XLogP2.47
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3R,4R)-1-(2-cyclopentylethyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 5-[[(3R,4R)-1-(2-cyclopentylethyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one (CID 175894878) is 5-[[(3R,4R)-1-(2-cyclopentylethyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 5-[[(3R,4R)-1-(2-cyclopentylethyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 5-[[(3R,4R)-1-(2-cyclopentylethyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2c(OC[C@]3(O)CCN(CCC4CCCC4)C[C@H]3O)ccc(F)c2N1.
What is the InChIKey of 5-[[(3R,4R)-1-(2-cyclopentylethyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is PQLAMPMZFLPULR-DENIHFKCSA-N. The full InChI is InChI=1S/C22H31FN2O4/c23-17-6-7-18(16-5-8-20(27)24-21(16)17)29-14-22(28)10-12-25(13-19(22)26)11-9-15-3-1-2-4-15/h6-7,15,19,26,28H,1-5,8-14H2,(H,24,27)/t19-,22-/m1/s1.
What are the key properties of 5-[[(3R,4R)-1-(2-cyclopentylethyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?
5-[[(3R,4R)-1-(2-cyclopentylethyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 406.50 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R,4R)-1-(2-cyclopentylethyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 175894878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).