4-[[6-bromo-3-methyl-2-(1,2-oxazolidin-2-yl)quinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylic acid

C30H27BrF3N3O5 — CID 176682664

About 4-[[6-bromo-3-methyl-2-(1,2-oxazolidin-2-yl)quinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylic acid

4-[[6-bromo-3-methyl-2-(1,2-oxazolidin-2-yl)quinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylic acid (PubChem CID 176682664) has the molecular formula C30H27BrF3N3O5 and a molecular weight of 646.46 g/mol. Its IUPAC name is 4-[[6-bromo-3-methyl-2-(1,2-oxazolidin-2-yl)quinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[6-bromo-3-methyl-2-(1,2-oxazolidin-2-yl)quinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylic acid
• PubChem CID: 176682664
• Molecular Formula: C30H27BrF3N3O5
• Molecular Weight: 646.46 g/mol
• Exact Mass: 645.11
• IUPAC Name: 4-[[6-bromo-3-methyl-2-(1,2-oxazolidin-2-yl)quinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylic acid
• SMILES: Cc1c(N2CCCO2)nc2ccc(Br)cc2c1C(=O)NC12CCC(C(=O)O)(C=C1c1ccccc1OC(F)(F)F)CC2
• InChI: InChI=1S/C30H27BrF3N3O5/c1-17-24(20-15-18(31)7-8-22(20)35-25(17)37-13-4-14-41-37)26(38)36-29-11-9-28(10-12-29,27(39)40)16-21(29)19-5-2-3-6-23(19)42-30(32,33)34/h2-3,5-8,15-16H,4,9-14H2,1H3,(H,36,38)(H,39,40)
• InChIKey: FPVSJZQCMVCALU-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.46
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[6-bromo-3-methyl-2-(1,2-oxazolidin-2-yl)quinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylic acid?

The IUPAC name of 4-[[6-bromo-3-methyl-2-(1,2-oxazolidin-2-yl)quinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylic acid (CID 176682664) is 4-[[6-bromo-3-methyl-2-(1,2-oxazolidin-2-yl)quinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylic acid.

What is the SMILES notation for 4-[[6-bromo-3-methyl-2-(1,2-oxazolidin-2-yl)quinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylic acid?

The canonical SMILES for 4-[[6-bromo-3-methyl-2-(1,2-oxazolidin-2-yl)quinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylic acid is Cc1c(N2CCCO2)nc2ccc(Br)cc2c1C(=O)NC12CCC(C(=O)O)(C=C1c1ccccc1OC(F)(F)F)CC2.

What is the InChIKey of 4-[[6-bromo-3-methyl-2-(1,2-oxazolidin-2-yl)quinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylic acid?

The InChIKey is FPVSJZQCMVCALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrF3N3O5/c1-17-24(20-15-18(31)7-8-22(20)35-25(17)37-13-4-14-41-37)26(38)36-29-11-9-28(10-12-29,27(39)40)16-21(29)19-5-2-3-6-23(19)42-30(32,33)34/h2-3,5-8,15-16H,4,9-14H2,1H3,(H,36,38)(H,39,40).

What are the key properties of 4-[[6-bromo-3-methyl-2-(1,2-oxazolidin-2-yl)quinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylic acid?

4-[[6-bromo-3-methyl-2-(1,2-oxazolidin-2-yl)quinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylic acid has a molecular weight of 646.46 g/mol, XLogP of 6.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-bromo-3-methyl-2-(1,2-oxazolidin-2-yl)quinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylic acid is sourced from PubChem (CID 176682664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).