7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride

C18H20ClF2N3O3 — CID 172705699

About 7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride

7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride (PubChem CID 172705699) has the molecular formula C18H20ClF2N3O3 and a molecular weight of 399.83 g/mol. Its IUPAC name is 7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
• PubChem CID: 172705699
• Molecular Formula: C18H20ClF2N3O3
• Molecular Weight: 399.83 g/mol
• Exact Mass: 399.12
• IUPAC Name: 7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
• SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN4CCC3C4)c(F)c21.Cl
• InChI: InChI=1S/C18H19F2N3O3.ClH/c1-2-22-9-12(18(25)26)17(24)11-7-13(19)16(14(20)15(11)22)23-6-5-21-4-3-10(23)8-21;/h7,9-10H,2-6,8H2,1H3,(H,25,26);1H
• InChIKey: DOBJVLQCTICURS-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 65.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.83
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride?

The IUPAC name of 7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride (CID 172705699) is 7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride.

What is the SMILES notation for 7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride?

The canonical SMILES for 7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN4CCC3C4)c(F)c21.Cl.

What is the InChIKey of 7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride?

The InChIKey is DOBJVLQCTICURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O3.ClH/c1-2-22-9-12(18(25)26)17(24)11-7-13(19)16(14(20)15(11)22)23-6-5-21-4-3-10(23)8-21;/h7,9-10H,2-6,8H2,1H3,(H,25,26);1H.

What are the key properties of 7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride?

7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride has a molecular weight of 399.83 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1,4-diazabicyclo[3.2.1]octan-4-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 172705699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).