7-[2-(aminomethyl)morpholin-4-yl]-1-(2,4-difluorophenyl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

C22H20F3N3O5 — CID 139765661

About 7-[2-(aminomethyl)morpholin-4-yl]-1-(2,4-difluorophenyl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

7-[2-(aminomethyl)morpholin-4-yl]-1-(2,4-difluorophenyl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 139765661) has the molecular formula C22H20F3N3O5 and a molecular weight of 463.41 g/mol. Its IUPAC name is 7-[2-(aminomethyl)morpholin-4-yl]-1-(2,4-difluorophenyl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[2-(aminomethyl)morpholin-4-yl]-1-(2,4-difluorophenyl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 139765661
• Molecular Formula: C22H20F3N3O5
• Molecular Weight: 463.41 g/mol
• Exact Mass: 463.14
• IUPAC Name: 7-[2-(aminomethyl)morpholin-4-yl]-1-(2,4-difluorophenyl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1c(N2CCOC(CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3F)c12
• InChI: InChI=1S/C22H20F3N3O5/c1-32-21-18-13(7-16(25)19(21)27-4-5-33-12(8-26)9-27)20(29)14(22(30)31)10-28(18)17-3-2-11(23)6-15(17)24/h2-3,6-7,10,12H,4-5,8-9,26H2,1H3,(H,30,31)
• InChIKey: FGEOCXSULCHWQM-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.41
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[2-(aminomethyl)morpholin-4-yl]-1-(2,4-difluorophenyl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[2-(aminomethyl)morpholin-4-yl]-1-(2,4-difluorophenyl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 139765661) is 7-[2-(aminomethyl)morpholin-4-yl]-1-(2,4-difluorophenyl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[2-(aminomethyl)morpholin-4-yl]-1-(2,4-difluorophenyl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[2-(aminomethyl)morpholin-4-yl]-1-(2,4-difluorophenyl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1c(N2CCOC(CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3F)c12.

What is the InChIKey of 7-[2-(aminomethyl)morpholin-4-yl]-1-(2,4-difluorophenyl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is FGEOCXSULCHWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O5/c1-32-21-18-13(7-16(25)19(21)27-4-5-33-12(8-26)9-27)20(29)14(22(30)31)10-28(18)17-3-2-11(23)6-15(17)24/h2-3,6-7,10,12H,4-5,8-9,26H2,1H3,(H,30,31).

What are the key properties of 7-[2-(aminomethyl)morpholin-4-yl]-1-(2,4-difluorophenyl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

7-[2-(aminomethyl)morpholin-4-yl]-1-(2,4-difluorophenyl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 463.41 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(aminomethyl)morpholin-4-yl]-1-(2,4-difluorophenyl)-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 139765661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).