8-chloro-1-cyclopropyl-7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

C21H22ClF2N3O3 — CID 66705196

About 8-chloro-1-cyclopropyl-7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid

8-chloro-1-cyclopropyl-7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 66705196) has the molecular formula C21H22ClF2N3O3 and a molecular weight of 437.87 g/mol. Its IUPAC name is 8-chloro-1-cyclopropyl-7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-chloro-1-cyclopropyl-7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 66705196
• Molecular Formula: C21H22ClF2N3O3
• Molecular Weight: 437.87 g/mol
• Exact Mass: 437.13
• IUPAC Name: 8-chloro-1-cyclopropyl-7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: O=C(O)c1cn(C2CC2)c2c(Cl)c(N3C[C@@H](CNC4CC4)[C@H](F)C3)c(F)cc2c1=O
• InChI: InChI=1S/C21H22ClF2N3O3/c22-17-18-13(20(28)14(21(29)30)8-27(18)12-3-4-12)5-15(23)19(17)26-7-10(16(24)9-26)6-25-11-1-2-11/h5,8,10-12,16,25H,1-4,6-7,9H2,(H,29,30)/t10-,16-/m1/s1
• InChIKey: URGGPCGRXSPNKQ-QLJPJBMISA-N
• XLogP: 3.35
• TPSA: 74.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.87
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-cyclopropyl-7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 8-chloro-1-cyclopropyl-7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 66705196) is 8-chloro-1-cyclopropyl-7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 8-chloro-1-cyclopropyl-7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 8-chloro-1-cyclopropyl-7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2c(Cl)c(N3C[C@@H](CNC4CC4)[C@H](F)C3)c(F)cc2c1=O.

What is the InChIKey of 8-chloro-1-cyclopropyl-7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is URGGPCGRXSPNKQ-QLJPJBMISA-N. The full InChI is InChI=1S/C21H22ClF2N3O3/c22-17-18-13(20(28)14(21(29)30)8-27(18)12-3-4-12)5-15(23)19(17)26-7-10(16(24)9-26)6-25-11-1-2-11/h5,8,10-12,16,25H,1-4,6-7,9H2,(H,29,30)/t10-,16-/m1/s1.

What are the key properties of 8-chloro-1-cyclopropyl-7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

8-chloro-1-cyclopropyl-7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 437.87 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-1-cyclopropyl-7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 66705196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).