7-[(4Z)-3-amino-4-[(2,3-dimethoxyphenyl)methoxyimino]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

C28H31FN4O7 — CID 86573282

About 7-[(4Z)-3-amino-4-[(2,3-dimethoxyphenyl)methoxyimino]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

7-[(4Z)-3-amino-4-[(2,3-dimethoxyphenyl)methoxyimino]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 86573282) has the molecular formula C28H31FN4O7 and a molecular weight of 554.58 g/mol. Its IUPAC name is 7-[(4Z)-3-amino-4-[(2,3-dimethoxyphenyl)methoxyimino]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(4Z)-3-amino-4-[(2,3-dimethoxyphenyl)methoxyimino]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 86573282
• Molecular Formula: C28H31FN4O7
• Molecular Weight: 554.58 g/mol
• Exact Mass: 554.22
• IUPAC Name: 7-[(4Z)-3-amino-4-[(2,3-dimethoxyphenyl)methoxyimino]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
• SMILES: COc1cccc(CO/N=C2/CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC)CC2N)c1OC
• InChI: InChI=1S/C28H31FN4O7/c1-37-22-6-4-5-15(26(22)38-2)14-40-31-21-9-10-32(13-20(21)30)24-19(29)11-17-23(27(24)39-3)33(16-7-8-16)12-18(25(17)34)28(35)36/h4-6,11-12,16,20H,7-10,13-14,30H2,1-3H3,(H,35,36)/b31-21-
• InChIKey: JSHRHPCGCUNBMK-YQYKVWLJSA-N
• XLogP: 3.31
• TPSA: 137.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.58
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(4Z)-3-amino-4-[(2,3-dimethoxyphenyl)methoxyimino]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[(4Z)-3-amino-4-[(2,3-dimethoxyphenyl)methoxyimino]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid (CID 86573282) is 7-[(4Z)-3-amino-4-[(2,3-dimethoxyphenyl)methoxyimino]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[(4Z)-3-amino-4-[(2,3-dimethoxyphenyl)methoxyimino]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[(4Z)-3-amino-4-[(2,3-dimethoxyphenyl)methoxyimino]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is COc1cccc(CO/N=C2/CCN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC)CC2N)c1OC.

What is the InChIKey of 7-[(4Z)-3-amino-4-[(2,3-dimethoxyphenyl)methoxyimino]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is JSHRHPCGCUNBMK-YQYKVWLJSA-N. The full InChI is InChI=1S/C28H31FN4O7/c1-37-22-6-4-5-15(26(22)38-2)14-40-31-21-9-10-32(13-20(21)30)24-19(29)11-17-23(27(24)39-3)33(16-7-8-16)12-18(25(17)34)28(35)36/h4-6,11-12,16,20H,7-10,13-14,30H2,1-3H3,(H,35,36)/b31-21-.

What are the key properties of 7-[(4Z)-3-amino-4-[(2,3-dimethoxyphenyl)methoxyimino]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid?

7-[(4Z)-3-amino-4-[(2,3-dimethoxyphenyl)methoxyimino]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 554.58 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4Z)-3-amino-4-[(2,3-dimethoxyphenyl)methoxyimino]piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 86573282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).