7-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-9-fluoro-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one

C23H27FN4OS — CID 174816072

About 7-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-9-fluoro-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one

7-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-9-fluoro-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one (PubChem CID 174816072) has the molecular formula C23H27FN4OS and a molecular weight of 426.56 g/mol. Its IUPAC name is 7-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-9-fluoro-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-9-fluoro-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 174816072
• Molecular Formula: C23H27FN4OS
• Molecular Weight: 426.56 g/mol
• Exact Mass: 426.19
• IUPAC Name: 7-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-9-fluoro-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
• SMILES: Cc1cc(=O)n2c(n1)C(F)CC(CCN1CCN(c3cccc4sccc34)CC1)C2
• InChI: InChI=1S/C23H27FN4OS/c1-16-13-22(29)28-15-17(14-19(24)23(28)25-16)5-7-26-8-10-27(11-9-26)20-3-2-4-21-18(20)6-12-30-21/h2-4,6,12-13,17,19H,5,7-11,14-15H2,1H3
• InChIKey: TXELCMJRDWVPGB-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 41.37 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.56
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-9-fluoro-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 7-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-9-fluoro-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one (CID 174816072) is 7-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-9-fluoro-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 7-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-9-fluoro-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 7-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-9-fluoro-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one is Cc1cc(=O)n2c(n1)C(F)CC(CCN1CCN(c3cccc4sccc34)CC1)C2.

What is the InChIKey of 7-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-9-fluoro-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?

The InChIKey is TXELCMJRDWVPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4OS/c1-16-13-22(29)28-15-17(14-19(24)23(28)25-16)5-7-26-8-10-27(11-9-26)20-3-2-4-21-18(20)6-12-30-21/h2-4,6,12-13,17,19H,5,7-11,14-15H2,1H3.

What are the key properties of 7-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-9-fluoro-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?

7-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-9-fluoro-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 426.56 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-9-fluoro-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 174816072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).