8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-fluoro-1-methylquinolin-2-one;dihydrochloride

C25H31Cl2FN4O3 — CID 68514517

About 8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-fluoro-1-methylquinolin-2-one;dihydrochloride

8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-fluoro-1-methylquinolin-2-one;dihydrochloride (PubChem CID 68514517) has the molecular formula C25H31Cl2FN4O3 and a molecular weight of 525.45 g/mol. Its IUPAC name is 8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-fluoro-1-methylquinolin-2-one;dihydrochloride.

Molecular Properties

• Compound Name: 8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-fluoro-1-methylquinolin-2-one;dihydrochloride
• PubChem CID: 68514517
• Molecular Formula: C25H31Cl2FN4O3
• Molecular Weight: 525.45 g/mol
• Exact Mass: 524.18
• IUPAC Name: 8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-fluoro-1-methylquinolin-2-one;dihydrochloride
• SMILES: Cl.Cl.Cn1c(=O)ccc2ccc(F)c(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c21
• InChI: InChI=1S/C25H29FN4O3.2ClH/c1-29-24(31)5-3-17-2-4-21(26)20(25(17)29)8-11-30-9-6-18(7-10-30)27-15-19-14-22-23(16-28-19)33-13-12-32-22;;/h2-5,14,16,18,27H,6-13,15H2,1H3;2*1H
• InChIKey: DNNFJIMOPYEMRO-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 68.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.45
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-fluoro-1-methylquinolin-2-one;dihydrochloride?

The IUPAC name of 8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-fluoro-1-methylquinolin-2-one;dihydrochloride (CID 68514517) is 8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-fluoro-1-methylquinolin-2-one;dihydrochloride.

What is the SMILES notation for 8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-fluoro-1-methylquinolin-2-one;dihydrochloride?

The canonical SMILES for 8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-fluoro-1-methylquinolin-2-one;dihydrochloride is Cl.Cl.Cn1c(=O)ccc2ccc(F)c(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c21.

What is the InChIKey of 8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-fluoro-1-methylquinolin-2-one;dihydrochloride?

The InChIKey is DNNFJIMOPYEMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3.2ClH/c1-29-24(31)5-3-17-2-4-21(26)20(25(17)29)8-11-30-9-6-18(7-10-30)27-15-19-14-22-23(16-28-19)33-13-12-32-22;;/h2-5,14,16,18,27H,6-13,15H2,1H3;2*1H.

What are the key properties of 8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-fluoro-1-methylquinolin-2-one;dihydrochloride?

8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-fluoro-1-methylquinolin-2-one;dihydrochloride has a molecular weight of 525.45 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-fluoro-1-methylquinolin-2-one;dihydrochloride is sourced from PubChem (CID 68514517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).