1-ethyl-7-[3-(ethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

C18H21F2N3O3 — CID 139676838

About 1-ethyl-7-[3-(ethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

1-ethyl-7-[3-(ethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 139676838) has the molecular formula C18H21F2N3O3 and a molecular weight of 365.38 g/mol. Its IUPAC name is 1-ethyl-7-[3-(ethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-ethyl-7-[3-(ethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 139676838
• Molecular Formula: C18H21F2N3O3
• Molecular Weight: 365.38 g/mol
• Exact Mass: 365.16
• IUPAC Name: 1-ethyl-7-[3-(ethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: CCNC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(CC)c3c2F)C1C
• InChI: InChI=1S/C18H21F2N3O3/c1-4-21-13-8-23(9(13)3)16-12(19)6-10-15(14(16)20)22(5-2)7-11(17(10)24)18(25)26/h6-7,9,13,21H,4-5,8H2,1-3H3,(H,25,26)
• InChIKey: YCPPHSBOHYXSPA-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 74.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.38
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7-[3-(ethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-ethyl-7-[3-(ethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (CID 139676838) is 1-ethyl-7-[3-(ethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-ethyl-7-[3-(ethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-ethyl-7-[3-(ethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is CCNC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(CC)c3c2F)C1C.

What is the InChIKey of 1-ethyl-7-[3-(ethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is YCPPHSBOHYXSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O3/c1-4-21-13-8-23(9(13)3)16-12(19)6-10-15(14(16)20)22(5-2)7-11(17(10)24)18(25)26/h6-7,9,13,21H,4-5,8H2,1-3H3,(H,25,26).

What are the key properties of 1-ethyl-7-[3-(ethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

1-ethyl-7-[3-(ethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 365.38 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-7-[3-(ethylamino)-2-methylazetidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 139676838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).