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

C21H21BrClFN2O4 — CID 118904089

IUPAC5-[[(3R,4R)-1-(4-bromo-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-chloro-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2c(OC[C@]3(O)CCN(c4ccc(Br)cc4F)C[C@H]3O)ccc(Cl)c2N1
InChIInChI=1S/C21H21BrClFN2O4/c22-12-1-4-16(15(24)9-12)26-8-7-21(29,18(27)10-26)11-30-17-5-3-14(23)20-13(17)2-6-19(28)25-20/h1,3-5,9,18,27,29H,2,6-8,10-11H2,(H,25,28)/t18-,21-/m1/s1
InChIKeyWQGLYKPIUUGCPS-WIYYLYMNSA-N
MW499.76 g/mol
LogP3.51
Rot. Bonds4

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

5-[[(3R,4R)-1-(4-bromo-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-chloro-3,4-dihydro-1H-quinolin-2-one (PubChem CID 118904089) has the molecular formula C21H21BrClFN2O4 and a molecular weight of 499.76 g/mol. Its IUPAC name is 5-[[(3R,4R)-1-(4-bromo-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-chloro-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[[(3R,4R)-1-(4-bromo-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-chloro-3,4-dihydro-1H-quinolin-2-one
PubChem CID118904089
Molecular FormulaC21H21BrClFN2O4
Molecular Weight499.76 g/mol
Exact Mass498.04
IUPAC Name5-[[(3R,4R)-1-(4-bromo-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-chloro-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2c(OC[C@]3(O)CCN(c4ccc(Br)cc4F)C[C@H]3O)ccc(Cl)c2N1
InChIInChI=1S/C21H21BrClFN2O4/c22-12-1-4-16(15(24)9-12)26-8-7-21(29,18(27)10-26)11-30-17-5-3-14(23)20-13(17)2-6-19(28)25-20/h1,3-5,9,18,27,29H,2,6-8,10-11H2,(H,25,28)/t18-,21-/m1/s1
InChIKeyWQGLYKPIUUGCPS-WIYYLYMNSA-N
XLogP3.51
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.76
LogP ≤ 53.51
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-(4-bromo-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-chloro-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 5-[[(3R,4R)-1-(4-bromo-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-chloro-3,4-dihydro-1H-quinolin-2-one (CID 118904089) is 5-[[(3R,4R)-1-(4-bromo-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-chloro-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 5-[[(3R,4R)-1-(4-bromo-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-chloro-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 5-[[(3R,4R)-1-(4-bromo-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-chloro-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2c(OC[C@]3(O)CCN(c4ccc(Br)cc4F)C[C@H]3O)ccc(Cl)c2N1.
What is the InChIKey of 5-[[(3R,4R)-1-(4-bromo-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-chloro-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is WQGLYKPIUUGCPS-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H21BrClFN2O4/c22-12-1-4-16(15(24)9-12)26-8-7-21(29,18(27)10-26)11-30-17-5-3-14(23)20-13(17)2-6-19(28)25-20/h1,3-5,9,18,27,29H,2,6-8,10-11H2,(H,25,28)/t18-,21-/m1/s1.
What are the key properties of 5-[[(3R,4R)-1-(4-bromo-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-chloro-3,4-dihydro-1H-quinolin-2-one?
5-[[(3R,4R)-1-(4-bromo-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-chloro-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 499.76 g/mol, XLogP of 3.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R,4R)-1-(4-bromo-2-fluorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-chloro-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 118904089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).