7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-1-(2-phenylacetyl)-3,4-dihydroquinolin-2-one

C31H30FN3O2S — CID 169207428

About 7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-1-(2-phenylacetyl)-3,4-dihydroquinolin-2-one

7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-1-(2-phenylacetyl)-3,4-dihydroquinolin-2-one (PubChem CID 169207428) has the molecular formula C31H30FN3O2S and a molecular weight of 527.67 g/mol. Its IUPAC name is 7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-1-(2-phenylacetyl)-3,4-dihydroquinolin-2-one.

Molecular Properties

• Compound Name: 7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-1-(2-phenylacetyl)-3,4-dihydroquinolin-2-one
• PubChem CID: 169207428
• Molecular Formula: C31H30FN3O2S
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.20
• IUPAC Name: 7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-1-(2-phenylacetyl)-3,4-dihydroquinolin-2-one
• SMILES: O=C1CCc2ccc(CCN3CCN(c4cc(F)cc5sccc45)CC3)cc2N1C(=O)Cc1ccccc1
• InChI: InChI=1S/C31H30FN3O2S/c32-25-20-28(26-11-17-38-29(26)21-25)34-15-13-33(14-16-34)12-10-23-6-7-24-8-9-30(36)35(27(24)18-23)31(37)19-22-4-2-1-3-5-22/h1-7,11,17-18,20-21H,8-10,12-16,19H2
• InChIKey: IDXXTJXBJKFCPM-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 43.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-1-(2-phenylacetyl)-3,4-dihydroquinolin-2-one?

The IUPAC name of 7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-1-(2-phenylacetyl)-3,4-dihydroquinolin-2-one (CID 169207428) is 7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-1-(2-phenylacetyl)-3,4-dihydroquinolin-2-one.

What is the SMILES notation for 7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-1-(2-phenylacetyl)-3,4-dihydroquinolin-2-one?

The canonical SMILES for 7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-1-(2-phenylacetyl)-3,4-dihydroquinolin-2-one is O=C1CCc2ccc(CCN3CCN(c4cc(F)cc5sccc45)CC3)cc2N1C(=O)Cc1ccccc1.

What is the InChIKey of 7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-1-(2-phenylacetyl)-3,4-dihydroquinolin-2-one?

The InChIKey is IDXXTJXBJKFCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O2S/c32-25-20-28(26-11-17-38-29(26)21-25)34-15-13-33(14-16-34)12-10-23-6-7-24-8-9-30(36)35(27(24)18-23)31(37)19-22-4-2-1-3-5-22/h1-7,11,17-18,20-21H,8-10,12-16,19H2.

What are the key properties of 7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-1-(2-phenylacetyl)-3,4-dihydroquinolin-2-one?

7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-1-(2-phenylacetyl)-3,4-dihydroquinolin-2-one has a molecular weight of 527.67 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-1-(2-phenylacetyl)-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 169207428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).