N-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine;hydrochloride

C25H29ClF2N4O3 — CID 44529281

About N-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine;hydrochloride

N-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine;hydrochloride (PubChem CID 44529281) has the molecular formula C25H29ClF2N4O3 and a molecular weight of 506.98 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine;hydrochloride.

Molecular Properties

• Compound Name: N-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine;hydrochloride
• PubChem CID: 44529281
• Molecular Formula: C25H29ClF2N4O3
• Molecular Weight: 506.98 g/mol
• Exact Mass: 506.19
• IUPAC Name: N-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine;hydrochloride
• SMILES: COc1ccc2ncc(F)c(CCN3CCC(NCc4cc(F)c5c(c4)OCCO5)CC3)c2n1.Cl
• InChI: InChI=1S/C25H28F2N4O3.ClH/c1-32-23-3-2-21-24(30-23)18(20(27)15-29-21)6-9-31-7-4-17(5-8-31)28-14-16-12-19(26)25-22(13-16)33-10-11-34-25;/h2-3,12-13,15,17,28H,4-11,14H2,1H3;1H
• InChIKey: CTBBCWZYGDNWFH-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 68.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.98
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine;hydrochloride?

The IUPAC name of N-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine;hydrochloride (CID 44529281) is N-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine;hydrochloride.

What is the SMILES notation for N-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine;hydrochloride?

The canonical SMILES for N-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine;hydrochloride is COc1ccc2ncc(F)c(CCN3CCC(NCc4cc(F)c5c(c4)OCCO5)CC3)c2n1.Cl.

What is the InChIKey of N-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine;hydrochloride?

The InChIKey is CTBBCWZYGDNWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N4O3.ClH/c1-32-23-3-2-21-24(30-23)18(20(27)15-29-21)6-9-31-7-4-17(5-8-31)28-14-16-12-19(26)25-22(13-16)33-10-11-34-25;/h2-3,12-13,15,17,28H,4-11,14H2,1H3;1H.

What are the key properties of N-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine;hydrochloride?

N-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine;hydrochloride has a molecular weight of 506.98 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine;hydrochloride is sourced from PubChem (CID 44529281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).