7-[3-(aminomethyl)-4-[(2-methylpropan-2-yl)oxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

C21H26FN5O4 — CID 54353867

About 7-[3-(aminomethyl)-4-[(2-methylpropan-2-yl)oxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

7-[3-(aminomethyl)-4-[(2-methylpropan-2-yl)oxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 54353867) has the molecular formula C21H26FN5O4 and a molecular weight of 431.47 g/mol. Its IUPAC name is 7-[3-(aminomethyl)-4-[(2-methylpropan-2-yl)oxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-(aminomethyl)-4-[(2-methylpropan-2-yl)oxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 54353867
• Molecular Formula: C21H26FN5O4
• Molecular Weight: 431.47 g/mol
• Exact Mass: 431.20
• IUPAC Name: 7-[3-(aminomethyl)-4-[(2-methylpropan-2-yl)oxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: CC(C)(C)ON=C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN
• InChI: InChI=1S/C21H26FN5O4/c1-21(2,3)31-25-16-10-26(8-11(16)7-23)19-15(22)6-13-17(28)14(20(29)30)9-27(12-4-5-12)18(13)24-19/h6,9,11-12H,4-5,7-8,10,23H2,1-3H3,(H,29,30)
• InChIKey: UHSGHSLJMPINEA-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 123.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.47
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[3-(aminomethyl)-4-[(2-methylpropan-2-yl)oxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 7-[3-(aminomethyl)-4-[(2-methylpropan-2-yl)oxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 54353867) is 7-[3-(aminomethyl)-4-[(2-methylpropan-2-yl)oxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 7-[3-(aminomethyl)-4-[(2-methylpropan-2-yl)oxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 7-[3-(aminomethyl)-4-[(2-methylpropan-2-yl)oxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is CC(C)(C)ON=C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN.

What is the InChIKey of 7-[3-(aminomethyl)-4-[(2-methylpropan-2-yl)oxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is UHSGHSLJMPINEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O4/c1-21(2,3)31-25-16-10-26(8-11(16)7-23)19-15(22)6-13-17(28)14(20(29)30)9-27(12-4-5-12)18(13)24-19/h6,9,11-12H,4-5,7-8,10,23H2,1-3H3,(H,29,30).

What are the key properties of 7-[3-(aminomethyl)-4-[(2-methylpropan-2-yl)oxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

7-[3-(aminomethyl)-4-[(2-methylpropan-2-yl)oxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 431.47 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(aminomethyl)-4-[(2-methylpropan-2-yl)oxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 54353867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).