8-chloro-1-cyclopropyl-7-[3-[(2,6-dichlorophenyl)methylideneamino]pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

C24H19Cl3FN3O3 — CID 14836625

About 8-chloro-1-cyclopropyl-7-[3-[(2,6-dichlorophenyl)methylideneamino]pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

8-chloro-1-cyclopropyl-7-[3-[(2,6-dichlorophenyl)methylideneamino]pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 14836625) has the molecular formula C24H19Cl3FN3O3 and a molecular weight of 522.79 g/mol. Its IUPAC name is 8-chloro-1-cyclopropyl-7-[3-[(2,6-dichlorophenyl)methylideneamino]pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-chloro-1-cyclopropyl-7-[3-[(2,6-dichlorophenyl)methylideneamino]pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 14836625
• Molecular Formula: C24H19Cl3FN3O3
• Molecular Weight: 522.79 g/mol
• Exact Mass: 521.05
• IUPAC Name: 8-chloro-1-cyclopropyl-7-[3-[(2,6-dichlorophenyl)methylideneamino]pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: O=C(O)c1cn(C2CC2)c2c(Cl)c(N3CCC(/N=C/c4c(Cl)cccc4Cl)C3)c(F)cc2c1=O
• InChI: InChI=1S/C24H19Cl3FN3O3/c25-17-2-1-3-18(26)15(17)9-29-12-6-7-30(10-12)22-19(28)8-14-21(20(22)27)31(13-4-5-13)11-16(23(14)32)24(33)34/h1-3,8-9,11-13H,4-7,10H2,(H,33,34)/b29-9+
• InChIKey: YLQPCPRPGAXELL-GESPGMLMSA-N
• XLogP: 5.83
• TPSA: 74.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.79
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 8-chloro-1-cyclopropyl-7-[3-[(2,6-dichlorophenyl)methylideneamino]pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 14836625) is 8-chloro-1-cyclopropyl-7-[3-[(2,6-dichlorophenyl)methylideneamino]pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 8-chloro-1-cyclopropyl-7-[3-[(2,6-dichlorophenyl)methylideneamino]pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2c(Cl)c(N3CCC(/N=C/c4c(Cl)cccc4Cl)C3)c(F)cc2c1=O.

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

The InChIKey is YLQPCPRPGAXELL-GESPGMLMSA-N. The full InChI is InChI=1S/C24H19Cl3FN3O3/c25-17-2-1-3-18(26)15(17)9-29-12-6-7-30(10-12)22-19(28)8-14-21(20(22)27)31(13-4-5-13)11-16(23(14)32)24(33)34/h1-3,8-9,11-13H,4-7,10H2,(H,33,34)/b29-9+.

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

8-chloro-1-cyclopropyl-7-[3-[(2,6-dichlorophenyl)methylideneamino]pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 522.79 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-1-cyclopropyl-7-[3-[(2,6-dichlorophenyl)methylideneamino]pyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 14836625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).