6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-4-(difluoromethoxy)quinoline-2-carboxylic acid

C33H27Cl2F2N3O5 — CID 138602140

About 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-4-(difluoromethoxy)quinoline-2-carboxylic acid

6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-4-(difluoromethoxy)quinoline-2-carboxylic acid (PubChem CID 138602140) has the molecular formula C33H27Cl2F2N3O5 and a molecular weight of 654.50 g/mol. Its IUPAC name is 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-4-(difluoromethoxy)quinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-4-(difluoromethoxy)quinoline-2-carboxylic acid
• PubChem CID: 138602140
• Molecular Formula: C33H27Cl2F2N3O5
• Molecular Weight: 654.50 g/mol
• Exact Mass: 653.13
• IUPAC Name: 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-4-(difluoromethoxy)quinoline-2-carboxylic acid
• SMILES: O=C(O)c1cc(OC(F)F)c2cc(C#CC34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)ccc2n1
• InChI: InChI=1S/C33H27Cl2F2N3O5/c34-22-15-38-16-23(35)27(22)28-21(29(45-40-28)19-2-3-19)17-43-33-10-7-32(8-11-33,9-12-33)6-5-18-1-4-24-20(13-18)26(44-31(36)37)14-25(39-24)30(41)42/h1,4,13-16,19,31H,2-3,7-12,17H2,(H,41,42)
• InChIKey: IJOYJGSRLYNGHX-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 107.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.50
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-4-(difluoromethoxy)quinoline-2-carboxylic acid?

The IUPAC name of 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-4-(difluoromethoxy)quinoline-2-carboxylic acid (CID 138602140) is 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-4-(difluoromethoxy)quinoline-2-carboxylic acid.

What is the SMILES notation for 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-4-(difluoromethoxy)quinoline-2-carboxylic acid?

The canonical SMILES for 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-4-(difluoromethoxy)quinoline-2-carboxylic acid is O=C(O)c1cc(OC(F)F)c2cc(C#CC34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)ccc2n1.

What is the InChIKey of 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-4-(difluoromethoxy)quinoline-2-carboxylic acid?

The InChIKey is IJOYJGSRLYNGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27Cl2F2N3O5/c34-22-15-38-16-23(35)27(22)28-21(29(45-40-28)19-2-3-19)17-43-33-10-7-32(8-11-33,9-12-33)6-5-18-1-4-24-20(13-18)26(44-31(36)37)14-25(39-24)30(41)42/h1,4,13-16,19,31H,2-3,7-12,17H2,(H,41,42).

What are the key properties of 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-4-(difluoromethoxy)quinoline-2-carboxylic acid?

6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-4-(difluoromethoxy)quinoline-2-carboxylic acid has a molecular weight of 654.50 g/mol, XLogP of 8.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-4-(difluoromethoxy)quinoline-2-carboxylic acid is sourced from PubChem (CID 138602140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).