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

C32H31BrF3N3O5 — CID 176682619

About 4-[[6-bromo-3-methyl-2-(1,4-oxazepan-4-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-(1,4-oxazepan-4-yl)quinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylic acid (PubChem CID 176682619) has the molecular formula C32H31BrF3N3O5 and a molecular weight of 674.51 g/mol. Its IUPAC name is 4-[[6-bromo-3-methyl-2-(1,4-oxazepan-4-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-(1,4-oxazepan-4-yl)quinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylic acid
• PubChem CID: 176682619
• Molecular Formula: C32H31BrF3N3O5
• Molecular Weight: 674.51 g/mol
• Exact Mass: 673.14
• IUPAC Name: 4-[[6-bromo-3-methyl-2-(1,4-oxazepan-4-yl)quinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylic acid
• SMILES: Cc1c(N2CCCOCC2)nc2ccc(Br)cc2c1C(=O)NC12CCC(C(=O)O)(C=C1c1ccccc1OC(F)(F)F)CC2
• InChI: InChI=1S/C32H31BrF3N3O5/c1-19-26(22-17-20(33)7-8-24(22)37-27(19)39-13-4-15-43-16-14-39)28(40)38-31-11-9-30(10-12-31,29(41)42)18-23(31)21-5-2-3-6-25(21)44-32(34,35)36/h2-3,5-8,17-18H,4,9-16H2,1H3,(H,38,40)(H,41,42)
• InChIKey: NETOYBVQUCWYSZ-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.51
LogP ≤ 5	6.64
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-(1,4-oxazepan-4-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-(1,4-oxazepan-4-yl)quinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylic acid (CID 176682619) is 4-[[6-bromo-3-methyl-2-(1,4-oxazepan-4-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-(1,4-oxazepan-4-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-(1,4-oxazepan-4-yl)quinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylic acid is Cc1c(N2CCCOCC2)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-(1,4-oxazepan-4-yl)quinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylic acid?

The InChIKey is NETOYBVQUCWYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31BrF3N3O5/c1-19-26(22-17-20(33)7-8-24(22)37-27(19)39-13-4-15-43-16-14-39)28(40)38-31-11-9-30(10-12-31,29(41)42)18-23(31)21-5-2-3-6-25(21)44-32(34,35)36/h2-3,5-8,17-18H,4,9-16H2,1H3,(H,38,40)(H,41,42).

What are the key properties of 4-[[6-bromo-3-methyl-2-(1,4-oxazepan-4-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-(1,4-oxazepan-4-yl)quinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylic acid has a molecular weight of 674.51 g/mol, XLogP of 6.64, 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-(1,4-oxazepan-4-yl)quinoline-4-carbonyl]amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylic acid is sourced from PubChem (CID 176682619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).