1-amino-5-[[1-(3,5-dichloro-2-pyridinyl)-4-hydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydroquinolin-2-one

C20H21Cl2FN4O3 — CID 118904110

IUPAC1-amino-5-[[1-(3,5-dichloro-2-pyridinyl)-4-hydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydroquinolin-2-one
SMILESNN1C(=O)CCc2c(OCC3(O)CCN(c4ncc(Cl)cc4Cl)CC3)ccc(F)c21
InChIInChI=1S/C20H21Cl2FN4O3/c21-12-9-14(22)19(25-10-12)26-7-5-20(29,6-8-26)11-30-16-3-2-15(23)18-13(16)1-4-17(28)27(18)24/h2-3,9-10,29H,1,4-8,11,24H2
InChIKeyOOQLXTVSPVYKEC-UHFFFAOYSA-N
MW455.32 g/mol
LogP3.09
Rot. Bonds4

About 1-amino-5-[[1-(3,5-dichloro-2-pyridinyl)-4-hydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydroquinolin-2-one

1-amino-5-[[1-(3,5-dichloro-2-pyridinyl)-4-hydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydroquinolin-2-one (PubChem CID 118904110) has the molecular formula C20H21Cl2FN4O3 and a molecular weight of 455.32 g/mol. Its IUPAC name is 1-amino-5-[[1-(3,5-dichloro-2-pyridinyl)-4-hydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name1-amino-5-[[1-(3,5-dichloro-2-pyridinyl)-4-hydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydroquinolin-2-one
PubChem CID118904110
Molecular FormulaC20H21Cl2FN4O3
Molecular Weight455.32 g/mol
Exact Mass454.10
IUPAC Name1-amino-5-[[1-(3,5-dichloro-2-pyridinyl)-4-hydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydroquinolin-2-one
SMILESNN1C(=O)CCc2c(OCC3(O)CCN(c4ncc(Cl)cc4Cl)CC3)ccc(F)c21
InChIInChI=1S/C20H21Cl2FN4O3/c21-12-9-14(22)19(25-10-12)26-7-5-20(29,6-8-26)11-30-16-3-2-15(23)18-13(16)1-4-17(28)27(18)24/h2-3,9-10,29H,1,4-8,11,24H2
InChIKeyOOQLXTVSPVYKEC-UHFFFAOYSA-N
XLogP3.09
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.32
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-5-[[1-(3,5-dichloro-2-pyridinyl)-4-hydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydroquinolin-2-one?
The IUPAC name of 1-amino-5-[[1-(3,5-dichloro-2-pyridinyl)-4-hydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydroquinolin-2-one (CID 118904110) is 1-amino-5-[[1-(3,5-dichloro-2-pyridinyl)-4-hydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 1-amino-5-[[1-(3,5-dichloro-2-pyridinyl)-4-hydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydroquinolin-2-one?
The canonical SMILES for 1-amino-5-[[1-(3,5-dichloro-2-pyridinyl)-4-hydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydroquinolin-2-one is NN1C(=O)CCc2c(OCC3(O)CCN(c4ncc(Cl)cc4Cl)CC3)ccc(F)c21.
What is the InChIKey of 1-amino-5-[[1-(3,5-dichloro-2-pyridinyl)-4-hydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydroquinolin-2-one?
The InChIKey is OOQLXTVSPVYKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2FN4O3/c21-12-9-14(22)19(25-10-12)26-7-5-20(29,6-8-26)11-30-16-3-2-15(23)18-13(16)1-4-17(28)27(18)24/h2-3,9-10,29H,1,4-8,11,24H2.
What are the key properties of 1-amino-5-[[1-(3,5-dichloro-2-pyridinyl)-4-hydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydroquinolin-2-one?
1-amino-5-[[1-(3,5-dichloro-2-pyridinyl)-4-hydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydroquinolin-2-one has a molecular weight of 455.32 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-5-[[1-(3,5-dichloro-2-pyridinyl)-4-hydroxypiperidin-4-yl]methoxy]-8-fluoro-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 118904110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).