[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl N-benzylcarbamate

C32H33FN4O3S — CID 169207515

About [7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl N-benzylcarbamate

[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl N-benzylcarbamate (PubChem CID 169207515) has the molecular formula C32H33FN4O3S and a molecular weight of 572.71 g/mol. Its IUPAC name is [7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl N-benzylcarbamate.

Molecular Properties

• Compound Name: [7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl N-benzylcarbamate
• PubChem CID: 169207515
• Molecular Formula: C32H33FN4O3S
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.23
• IUPAC Name: [7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl N-benzylcarbamate
• SMILES: O=C(NCc1ccccc1)OCN1C(=O)CCc2ccc(CCN3CCN(c4cc(F)cc5sccc45)CC3)cc21
• InChI: InChI=1S/C32H33FN4O3S/c33-26-19-29(27-11-17-41-30(27)20-26)36-15-13-35(14-16-36)12-10-23-6-7-25-8-9-31(38)37(28(25)18-23)22-40-32(39)34-21-24-4-2-1-3-5-24/h1-7,11,17-20H,8-10,12-16,21-22H2,(H,34,39)
• InChIKey: QGGWSUKVDOHIPK-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl N-benzylcarbamate (CID 169207515) is [7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl N-benzylcarbamate.

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

The canonical SMILES for [7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl N-benzylcarbamate is O=C(NCc1ccccc1)OCN1C(=O)CCc2ccc(CCN3CCN(c4cc(F)cc5sccc45)CC3)cc21.

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

The InChIKey is QGGWSUKVDOHIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O3S/c33-26-19-29(27-11-17-41-30(27)20-26)36-15-13-35(14-16-36)12-10-23-6-7-25-8-9-31(38)37(28(25)18-23)22-40-32(39)34-21-24-4-2-1-3-5-24/h1-7,11,17-20H,8-10,12-16,21-22H2,(H,34,39).

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

[7-[2-[4-(6-fluoro-1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-oxo-3,4-dihydroquinolin-1-yl]methyl N-benzylcarbamate has a molecular weight of 572.71 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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]-2-oxo-3,4-dihydroquinolin-1-yl]methyl N-benzylcarbamate is sourced from PubChem (CID 169207515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).