6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methoxyquinoline-2-carboxylic acid

C31H26F3N3O4 — CID 155090854

About 6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methoxyquinoline-2-carboxylic acid

6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methoxyquinoline-2-carboxylic acid (PubChem CID 155090854) has the molecular formula C31H26F3N3O4 and a molecular weight of 561.56 g/mol. Its IUPAC name is 6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methoxyquinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methoxyquinoline-2-carboxylic acid
• PubChem CID: 155090854
• Molecular Formula: C31H26F3N3O4
• Molecular Weight: 561.56 g/mol
• Exact Mass: 561.19
• IUPAC Name: 6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methoxyquinoline-2-carboxylic acid
• SMILES: COc1cc(C(=O)O)nc2ccc(N3CC4C(/C=C/c5c(-c6ccccc6C(F)(F)F)noc5C5CC5)C4C3)cc12
• InChI: InChI=1S/C31H26F3N3O4/c1-40-27-13-26(30(38)39)35-25-11-8-17(12-21(25)27)37-14-22-18(23(22)15-37)9-10-20-28(36-41-29(20)16-6-7-16)19-4-2-3-5-24(19)31(32,33)34/h2-5,8-13,16,18,22-23H,6-7,14-15H2,1H3,(H,38,39)/b10-9+
• InChIKey: BRITZCDKZQVWDC-MDZDMXLPSA-N
• XLogP: 6.89
• TPSA: 88.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.56
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methoxyquinoline-2-carboxylic acid?

The IUPAC name of 6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methoxyquinoline-2-carboxylic acid (CID 155090854) is 6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methoxyquinoline-2-carboxylic acid.

What is the SMILES notation for 6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methoxyquinoline-2-carboxylic acid?

The canonical SMILES for 6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methoxyquinoline-2-carboxylic acid is COc1cc(C(=O)O)nc2ccc(N3CC4C(/C=C/c5c(-c6ccccc6C(F)(F)F)noc5C5CC5)C4C3)cc12.

What is the InChIKey of 6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methoxyquinoline-2-carboxylic acid?

The InChIKey is BRITZCDKZQVWDC-MDZDMXLPSA-N. The full InChI is InChI=1S/C31H26F3N3O4/c1-40-27-13-26(30(38)39)35-25-11-8-17(12-21(25)27)37-14-22-18(23(22)15-37)9-10-20-28(36-41-29(20)16-6-7-16)19-4-2-3-5-24(19)31(32,33)34/h2-5,8-13,16,18,22-23H,6-7,14-15H2,1H3,(H,38,39)/b10-9+.

What are the key properties of 6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methoxyquinoline-2-carboxylic acid?

6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methoxyquinoline-2-carboxylic acid has a molecular weight of 561.56 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-methoxyquinoline-2-carboxylic acid is sourced from PubChem (CID 155090854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).