7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid

C22H22ClF4N3O6 — CID 67726948

About 7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid

7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 67726948) has the molecular formula C22H22ClF4N3O6 and a molecular weight of 535.88 g/mol. Its IUPAC name is 7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 67726948
• Molecular Formula: C22H22ClF4N3O6
• Molecular Weight: 535.88 g/mol
• Exact Mass: 535.11
• IUPAC Name: 7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: NCC12CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)CC1CCO2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H21ClFN3O4.C2HF3O2/c21-15-16-12(18(26)13(19(27)28)7-25(16)11-1-2-11)5-14(22)17(15)24-6-10-3-4-29-20(10,8-23)9-24;3-2(4,5)1(6)7/h5,7,10-11H,1-4,6,8-9,23H2,(H,27,28);(H,6,7)
• InChIKey: KEPGDCNCOKEXIB-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 135.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.88
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 67726948) is 7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid is NCC12CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3Cl)CC1CCO2.O=C(O)C(F)(F)F.

What is the InChIKey of 7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is KEPGDCNCOKEXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O4.C2HF3O2/c21-15-16-12(18(26)13(19(27)28)7-25(16)11-1-2-11)5-14(22)17(15)24-6-10-3-4-29-20(10,8-23)9-24;3-2(4,5)1(6)7/h5,7,10-11H,1-4,6,8-9,23H2,(H,27,28);(H,6,7).

What are the key properties of 7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid?

7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 535.88 g/mol, XLogP of 3.01, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67726948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).