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

C21H21Cl2FN2O4 — CID 118903859

IUPAC5-[[(3S,4S)-1-(2,4-dichlorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2c(OC[C@@]3(O)CCN(c4ccc(Cl)cc4Cl)C[C@@H]3O)ccc(F)c2N1
InChIInChI=1S/C21H21Cl2FN2O4/c22-12-1-4-16(14(23)9-12)26-8-7-21(29,18(27)10-26)11-30-17-5-3-15(24)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-/m0/s1
InChIKeyNXJVFNNSKKPEQT-RXVVDRJESA-N
MW455.31 g/mol
LogP3.40
Rot. Bonds4

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

5-[[(3S,4S)-1-(2,4-dichlorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one (PubChem CID 118903859) has the molecular formula C21H21Cl2FN2O4 and a molecular weight of 455.31 g/mol. Its IUPAC name is 5-[[(3S,4S)-1-(2,4-dichlorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[[(3S,4S)-1-(2,4-dichlorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
PubChem CID118903859
Molecular FormulaC21H21Cl2FN2O4
Molecular Weight455.31 g/mol
Exact Mass454.09
IUPAC Name5-[[(3S,4S)-1-(2,4-dichlorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2c(OC[C@@]3(O)CCN(c4ccc(Cl)cc4Cl)C[C@@H]3O)ccc(F)c2N1
InChIInChI=1S/C21H21Cl2FN2O4/c22-12-1-4-16(14(23)9-12)26-8-7-21(29,18(27)10-26)11-30-17-5-3-15(24)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-/m0/s1
InChIKeyNXJVFNNSKKPEQT-RXVVDRJESA-N
XLogP3.40
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.31
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3S,4S)-1-(2,4-dichlorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 5-[[(3S,4S)-1-(2,4-dichlorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one (CID 118903859) is 5-[[(3S,4S)-1-(2,4-dichlorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 5-[[(3S,4S)-1-(2,4-dichlorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 5-[[(3S,4S)-1-(2,4-dichlorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2c(OC[C@@]3(O)CCN(c4ccc(Cl)cc4Cl)C[C@@H]3O)ccc(F)c2N1.
What is the InChIKey of 5-[[(3S,4S)-1-(2,4-dichlorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is NXJVFNNSKKPEQT-RXVVDRJESA-N. The full InChI is InChI=1S/C21H21Cl2FN2O4/c22-12-1-4-16(14(23)9-12)26-8-7-21(29,18(27)10-26)11-30-17-5-3-15(24)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-/m0/s1.
What are the key properties of 5-[[(3S,4S)-1-(2,4-dichlorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one?
5-[[(3S,4S)-1-(2,4-dichlorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 455.31 g/mol, XLogP of 3.40, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S,4S)-1-(2,4-dichlorophenyl)-3,4-dihydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 118903859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).