5-[4-[2-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)phenyl]ethyl]piperazin-1-yl]-2-methylquinoline

C30H31FN4 — CID 86608442

About 5-[4-[2-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)phenyl]ethyl]piperazin-1-yl]-2-methylquinoline

5-[4-[2-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)phenyl]ethyl]piperazin-1-yl]-2-methylquinoline (PubChem CID 86608442) has the molecular formula C30H31FN4 and a molecular weight of 466.60 g/mol. Its IUPAC name is 5-[4-[2-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)phenyl]ethyl]piperazin-1-yl]-2-methylquinoline.

Molecular Properties

• Compound Name: 5-[4-[2-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)phenyl]ethyl]piperazin-1-yl]-2-methylquinoline
• PubChem CID: 86608442
• Molecular Formula: C30H31FN4
• Molecular Weight: 466.60 g/mol
• Exact Mass: 466.25
• IUPAC Name: 5-[4-[2-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)phenyl]ethyl]piperazin-1-yl]-2-methylquinoline
• SMILES: Cc1ccc2c(N3CCN(CCc4cccc(N5Cc6cccc(F)c6C5)c4)CC3)cccc2n1
• InChI: InChI=1S/C30H31FN4/c1-22-11-12-26-29(32-22)9-4-10-30(26)34-17-15-33(16-18-34)14-13-23-5-2-7-25(19-23)35-20-24-6-3-8-28(31)27(24)21-35/h2-12,19H,13-18,20-21H2,1H3
• InChIKey: XZQANFDPJXJWLQ-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 22.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.60
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)phenyl]ethyl]piperazin-1-yl]-2-methylquinoline?

The IUPAC name of 5-[4-[2-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)phenyl]ethyl]piperazin-1-yl]-2-methylquinoline (CID 86608442) is 5-[4-[2-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)phenyl]ethyl]piperazin-1-yl]-2-methylquinoline.

What is the SMILES notation for 5-[4-[2-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)phenyl]ethyl]piperazin-1-yl]-2-methylquinoline?

The canonical SMILES for 5-[4-[2-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)phenyl]ethyl]piperazin-1-yl]-2-methylquinoline is Cc1ccc2c(N3CCN(CCc4cccc(N5Cc6cccc(F)c6C5)c4)CC3)cccc2n1.

What is the InChIKey of 5-[4-[2-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)phenyl]ethyl]piperazin-1-yl]-2-methylquinoline?

The InChIKey is XZQANFDPJXJWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4/c1-22-11-12-26-29(32-22)9-4-10-30(26)34-17-15-33(16-18-34)14-13-23-5-2-7-25(19-23)35-20-24-6-3-8-28(31)27(24)21-35/h2-12,19H,13-18,20-21H2,1H3.

What are the key properties of 5-[4-[2-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)phenyl]ethyl]piperazin-1-yl]-2-methylquinoline?

5-[4-[2-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)phenyl]ethyl]piperazin-1-yl]-2-methylquinoline has a molecular weight of 466.60 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[3-(4-fluoro-1,3-dihydroisoindol-2-yl)phenyl]ethyl]piperazin-1-yl]-2-methylquinoline is sourced from PubChem (CID 86608442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).