1-ethyl-6-fluoro-4-oxo-7-[4-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)piperazin-1-yl]quinoline-3-carboxylic acid;hydrochloride

C27H31ClFN3O3 — CID 137353046

About 1-ethyl-6-fluoro-4-oxo-7-[4-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)piperazin-1-yl]quinoline-3-carboxylic acid;hydrochloride

1-ethyl-6-fluoro-4-oxo-7-[4-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)piperazin-1-yl]quinoline-3-carboxylic acid;hydrochloride (PubChem CID 137353046) has the molecular formula C27H31ClFN3O3 and a molecular weight of 500.01 g/mol. Its IUPAC name is 1-ethyl-6-fluoro-4-oxo-7-[4-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)piperazin-1-yl]quinoline-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 1-ethyl-6-fluoro-4-oxo-7-[4-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)piperazin-1-yl]quinoline-3-carboxylic acid;hydrochloride
• PubChem CID: 137353046
• Molecular Formula: C27H31ClFN3O3
• Molecular Weight: 500.01 g/mol
• Exact Mass: 499.20
• IUPAC Name: 1-ethyl-6-fluoro-4-oxo-7-[4-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)piperazin-1-yl]quinoline-3-carboxylic acid;hydrochloride
• SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4cccc5c4CCCC5)CC3)cc21.Cl
• InChI: InChI=1S/C27H30FN3O3.ClH/c1-2-30-17-22(27(33)34)26(32)21-14-23(28)25(15-24(21)30)31-12-10-29(11-13-31)16-19-8-5-7-18-6-3-4-9-20(18)19;/h5,7-8,14-15,17H,2-4,6,9-13,16H2,1H3,(H,33,34);1H
• InChIKey: QEXKJFYFPREUJF-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 65.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.01
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-fluoro-4-oxo-7-[4-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)piperazin-1-yl]quinoline-3-carboxylic acid;hydrochloride?

The IUPAC name of 1-ethyl-6-fluoro-4-oxo-7-[4-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)piperazin-1-yl]quinoline-3-carboxylic acid;hydrochloride (CID 137353046) is 1-ethyl-6-fluoro-4-oxo-7-[4-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)piperazin-1-yl]quinoline-3-carboxylic acid;hydrochloride.

What is the SMILES notation for 1-ethyl-6-fluoro-4-oxo-7-[4-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)piperazin-1-yl]quinoline-3-carboxylic acid;hydrochloride?

The canonical SMILES for 1-ethyl-6-fluoro-4-oxo-7-[4-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)piperazin-1-yl]quinoline-3-carboxylic acid;hydrochloride is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4cccc5c4CCCC5)CC3)cc21.Cl.

What is the InChIKey of 1-ethyl-6-fluoro-4-oxo-7-[4-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)piperazin-1-yl]quinoline-3-carboxylic acid;hydrochloride?

The InChIKey is QEXKJFYFPREUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O3.ClH/c1-2-30-17-22(27(33)34)26(32)21-14-23(28)25(15-24(21)30)31-12-10-29(11-13-31)16-19-8-5-7-18-6-3-4-9-20(18)19;/h5,7-8,14-15,17H,2-4,6,9-13,16H2,1H3,(H,33,34);1H.

What are the key properties of 1-ethyl-6-fluoro-4-oxo-7-[4-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)piperazin-1-yl]quinoline-3-carboxylic acid;hydrochloride?

1-ethyl-6-fluoro-4-oxo-7-[4-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)piperazin-1-yl]quinoline-3-carboxylic acid;hydrochloride has a molecular weight of 500.01 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-6-fluoro-4-oxo-7-[4-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)piperazin-1-yl]quinoline-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 137353046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).