7-[4-[1-cyano-2-(1,3-dioxoisoindol-2-yl)ethylidene]piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxoquinoline-3-carboxylic acid

C30H23F3N4O6 — CID 70887217

About 7-[4-[1-cyano-2-(1,3-dioxoisoindol-2-yl)ethylidene]piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[1-cyano-2-(1,3-dioxoisoindol-2-yl)ethylidene]piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 70887217) has the molecular formula C30H23F3N4O6 and a molecular weight of 592.53 g/mol. Its IUPAC name is 7-[4-[1-cyano-2-(1,3-dioxoisoindol-2-yl)ethylidene]piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[1-cyano-2-(1,3-dioxoisoindol-2-yl)ethylidene]piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 70887217
• Molecular Formula: C30H23F3N4O6
• Molecular Weight: 592.53 g/mol
• Exact Mass: 592.16
• IUPAC Name: 7-[4-[1-cyano-2-(1,3-dioxoisoindol-2-yl)ethylidene]piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: N#CC(CN1C(=O)c2ccccc2C1=O)=C1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC(F)F)CC1
• InChI: InChI=1S/C30H23F3N4O6/c31-22-11-20-23(36(17-5-6-17)14-21(25(20)38)29(41)42)26(43-30(32)33)24(22)35-9-7-15(8-10-35)16(12-34)13-37-27(39)18-3-1-2-4-19(18)28(37)40/h1-4,11,14,17,30H,5-10,13H2,(H,41,42)
• InChIKey: FHPFVCNXTDMVFM-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 132.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.53
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[1-cyano-2-(1,3-dioxoisoindol-2-yl)ethylidene]piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[1-cyano-2-(1,3-dioxoisoindol-2-yl)ethylidene]piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 70887217) is 7-[4-[1-cyano-2-(1,3-dioxoisoindol-2-yl)ethylidene]piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-[1-cyano-2-(1,3-dioxoisoindol-2-yl)ethylidene]piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[1-cyano-2-(1,3-dioxoisoindol-2-yl)ethylidene]piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxoquinoline-3-carboxylic acid is N#CC(CN1C(=O)c2ccccc2C1=O)=C1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC(F)F)CC1.

What is the InChIKey of 7-[4-[1-cyano-2-(1,3-dioxoisoindol-2-yl)ethylidene]piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is FHPFVCNXTDMVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N4O6/c31-22-11-20-23(36(17-5-6-17)14-21(25(20)38)29(41)42)26(43-30(32)33)24(22)35-9-7-15(8-10-35)16(12-34)13-37-27(39)18-3-1-2-4-19(18)28(37)40/h1-4,11,14,17,30H,5-10,13H2,(H,41,42).

What are the key properties of 7-[4-[1-cyano-2-(1,3-dioxoisoindol-2-yl)ethylidene]piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxoquinoline-3-carboxylic acid?

7-[4-[1-cyano-2-(1,3-dioxoisoindol-2-yl)ethylidene]piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 592.53 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[1-cyano-2-(1,3-dioxoisoindol-2-yl)ethylidene]piperidin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 70887217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).