6-fluoro-2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one

C22H31F2N3O2 — CID 91579538

About 6-fluoro-2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one

6-fluoro-2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one (PubChem CID 91579538) has the molecular formula C22H31F2N3O2 and a molecular weight of 407.51 g/mol. Its IUPAC name is 6-fluoro-2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one.

Molecular Properties

• Compound Name: 6-fluoro-2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one
• PubChem CID: 91579538
• Molecular Formula: C22H31F2N3O2
• Molecular Weight: 407.51 g/mol
• Exact Mass: 407.24
• IUPAC Name: 6-fluoro-2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one
• SMILES: COc1ccc(F)cc1N1CCN(CCCN2CC3CC(=O)C(F)CC3C2)CC1
• InChI: InChI=1S/C22H31F2N3O2/c1-29-22-4-3-18(23)13-20(22)27-9-7-25(8-10-27)5-2-6-26-14-16-11-19(24)21(28)12-17(16)15-26/h3-4,13,16-17,19H,2,5-12,14-15H2,1H3
• InChIKey: UVTLSEUPWPHCJY-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 36.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.51
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one?

The IUPAC name of 6-fluoro-2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one (CID 91579538) is 6-fluoro-2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one.

What is the SMILES notation for 6-fluoro-2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one?

The canonical SMILES for 6-fluoro-2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one is COc1ccc(F)cc1N1CCN(CCCN2CC3CC(=O)C(F)CC3C2)CC1.

What is the InChIKey of 6-fluoro-2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one?

The InChIKey is UVTLSEUPWPHCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2N3O2/c1-29-22-4-3-18(23)13-20(22)27-9-7-25(8-10-27)5-2-6-26-14-16-11-19(24)21(28)12-17(16)15-26/h3-4,13,16-17,19H,2,5-12,14-15H2,1H3.

What are the key properties of 6-fluoro-2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one?

6-fluoro-2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one has a molecular weight of 407.51 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-2-[3-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]propyl]-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one is sourced from PubChem (CID 91579538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).