7-[(3aS,7aR)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C21H19ClFN3O3 — CID 22878418

About 7-[(3aS,7aR)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[(3aS,7aR)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 22878418) has the molecular formula C21H19ClFN3O3 and a molecular weight of 415.85 g/mol. Its IUPAC name is 7-[(3aS,7aR)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(3aS,7aR)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 22878418
• Molecular Formula: C21H19ClFN3O3
• Molecular Weight: 415.85 g/mol
• Exact Mass: 415.11
• IUPAC Name: 7-[(3aS,7aR)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: N[C@]12C=CC=C[C@H]1CN(c1c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c1Cl)C2
• InChI: InChI=1S/C21H19ClFN3O3/c22-16-17-13(19(27)14(20(28)29)9-26(17)12-4-5-12)7-15(23)18(16)25-8-11-3-1-2-6-21(11,24)10-25/h1-3,6-7,9,11-12H,4-5,8,10,24H2,(H,28,29)/t11-,21-/m0/s1
• InChIKey: JZLHFJYHUPFTAA-MQJDWESPSA-N
• XLogP: 3.09
• TPSA: 88.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.85
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[(3aS,7aR)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[(3aS,7aR)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 22878418) is 7-[(3aS,7aR)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[(3aS,7aR)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[(3aS,7aR)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is N[C@]12C=CC=C[C@H]1CN(c1c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c1Cl)C2.

What is the InChIKey of 7-[(3aS,7aR)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is JZLHFJYHUPFTAA-MQJDWESPSA-N. The full InChI is InChI=1S/C21H19ClFN3O3/c22-16-17-13(19(27)14(20(28)29)9-26(17)12-4-5-12)7-15(23)18(16)25-8-11-3-1-2-6-21(11,24)10-25/h1-3,6-7,9,11-12H,4-5,8,10,24H2,(H,28,29)/t11-,21-/m0/s1.

What are the key properties of 7-[(3aS,7aR)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

7-[(3aS,7aR)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 415.85 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3aS,7aR)-7a-amino-3,3a-dihydro-1H-isoindol-2-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 22878418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).