7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride

C20H21ClF3N3O3 — CID 67742801

About 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride

7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride (PubChem CID 67742801) has the molecular formula C20H21ClF3N3O3 and a molecular weight of 443.85 g/mol. Its IUPAC name is 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
• PubChem CID: 67742801
• Molecular Formula: C20H21ClF3N3O3
• Molecular Weight: 443.85 g/mol
• Exact Mass: 443.12
• IUPAC Name: 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
• SMILES: Cl.O=C(O)c1cn(C2CC2)c2c(F)c(N3CC4CCCNC4C3)c(F)c(F)c2c1=O
• InChI: InChI=1S/C20H20F3N3O3.ClH/c21-14-13-17(26(10-3-4-10)7-11(19(13)27)20(28)29)16(23)18(15(14)22)25-6-9-2-1-5-24-12(9)8-25;/h7,9-10,12,24H,1-6,8H2,(H,28,29);1H
• InChIKey: XIVWDJAYBINROU-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 74.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.85
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride?

The IUPAC name of 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride (CID 67742801) is 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride.

What is the SMILES notation for 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride?

The canonical SMILES for 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride is Cl.O=C(O)c1cn(C2CC2)c2c(F)c(N3CC4CCCNC4C3)c(F)c(F)c2c1=O.

What is the InChIKey of 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride?

The InChIKey is XIVWDJAYBINROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3.ClH/c21-14-13-17(26(10-3-4-10)7-11(19(13)27)20(28)29)16(23)18(15(14)22)25-6-9-2-1-5-24-12(9)8-25;/h7,9-10,12,24H,1-6,8H2,(H,28,29);1H.

What are the key properties of 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride?

7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride has a molecular weight of 443.85 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 67742801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).