7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C19H20ClFN4O4 — CID 54362546

About 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 54362546) has the molecular formula C19H20ClFN4O4 and a molecular weight of 422.84 g/mol. Its IUPAC name is 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 54362546
• Molecular Formula: C19H20ClFN4O4
• Molecular Weight: 422.84 g/mol
• Exact Mass: 422.12
• IUPAC Name: 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: CONC1=CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)CC1CN
• InChI: InChI=1S/C19H20ClFN4O4/c1-29-23-14-8-24(6-9(14)5-22)17-13(21)4-11-16(15(17)20)25(10-2-3-10)7-12(18(11)26)19(27)28/h4,7-10,23H,2-3,5-6,22H2,1H3,(H,27,28)
• InChIKey: UNMZKVYRQKGEOW-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 109.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.84
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 54362546) is 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is CONC1=CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)CC1CN.

What is the InChIKey of 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is UNMZKVYRQKGEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN4O4/c1-29-23-14-8-24(6-9(14)5-22)17-13(21)4-11-16(15(17)20)25(10-2-3-10)7-12(18(11)26)19(27)28/h4,7-10,23H,2-3,5-6,22H2,1H3,(H,27,28).

What are the key properties of 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 422.84 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(aminomethyl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 54362546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).