5-amino-7-[3-(aminomethyl)-4-ethoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

C21H25F2N5O4 — CID 85041353

About 5-amino-7-[3-(aminomethyl)-4-ethoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid

5-amino-7-[3-(aminomethyl)-4-ethoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 85041353) has the molecular formula C21H25F2N5O4 and a molecular weight of 449.46 g/mol. Its IUPAC name is 5-amino-7-[3-(aminomethyl)-4-ethoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-amino-7-[3-(aminomethyl)-4-ethoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 85041353
• Molecular Formula: C21H25F2N5O4
• Molecular Weight: 449.46 g/mol
• Exact Mass: 449.19
• IUPAC Name: 5-amino-7-[3-(aminomethyl)-4-ethoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: CCON=C1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1(C)CN
• InChI: InChI=1S/C21H25F2N5O4/c1-3-32-26-12-7-27(9-21(12,2)8-24)18-14(22)16(25)13-17(15(18)23)28(10-4-5-10)6-11(19(13)29)20(30)31/h6,10H,3-5,7-9,24-25H2,1-2H3,(H,30,31)
• InChIKey: VGZONOVBFAOWPB-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 136.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.46
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 5-amino-7-[3-(aminomethyl)-4-ethoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 5-amino-7-[3-(aminomethyl)-4-ethoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid (CID 85041353) is 5-amino-7-[3-(aminomethyl)-4-ethoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 5-amino-7-[3-(aminomethyl)-4-ethoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 5-amino-7-[3-(aminomethyl)-4-ethoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is CCON=C1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1(C)CN.

What is the InChIKey of 5-amino-7-[3-(aminomethyl)-4-ethoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is VGZONOVBFAOWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O4/c1-3-32-26-12-7-27(9-21(12,2)8-24)18-14(22)16(25)13-17(15(18)23)28(10-4-5-10)6-11(19(13)29)20(30)31/h6,10H,3-5,7-9,24-25H2,1-2H3,(H,30,31).

What are the key properties of 5-amino-7-[3-(aminomethyl)-4-ethoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid?

5-amino-7-[3-(aminomethyl)-4-ethoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 449.46 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-7-[3-(aminomethyl)-4-ethoxyimino-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 85041353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).