2-[7-[[1-[3-(1,3-benzoxazol-2-yl)-7-carboxyquinoxalin-2-yl]pyrrolidin-2-yl]methyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-3-(2-methylpiperidin-1-yl)quinoxaline-6-carboxylic acid

C43H35F2N7O7 — CID 123287789

About 2-[7-[[1-[3-(1,3-benzoxazol-2-yl)-7-carboxyquinoxalin-2-yl]pyrrolidin-2-yl]methyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-3-(2-methylpiperidin-1-yl)quinoxaline-6-carboxylic acid

2-[7-[[1-[3-(1,3-benzoxazol-2-yl)-7-carboxyquinoxalin-2-yl]pyrrolidin-2-yl]methyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-3-(2-methylpiperidin-1-yl)quinoxaline-6-carboxylic acid (PubChem CID 123287789) has the molecular formula C43H35F2N7O7 and a molecular weight of 799.79 g/mol. Its IUPAC name is 2-[7-[[1-[3-(1,3-benzoxazol-2-yl)-7-carboxyquinoxalin-2-yl]pyrrolidin-2-yl]methyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-3-(2-methylpiperidin-1-yl)quinoxaline-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[7-[[1-[3-(1,3-benzoxazol-2-yl)-7-carboxyquinoxalin-2-yl]pyrrolidin-2-yl]methyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-3-(2-methylpiperidin-1-yl)quinoxaline-6-carboxylic acid
• PubChem CID: 123287789
• Molecular Formula: C43H35F2N7O7
• Molecular Weight: 799.79 g/mol
• Exact Mass: 799.26
• IUPAC Name: 2-[7-[[1-[3-(1,3-benzoxazol-2-yl)-7-carboxyquinoxalin-2-yl]pyrrolidin-2-yl]methyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-3-(2-methylpiperidin-1-yl)quinoxaline-6-carboxylic acid
• SMILES: CC1CCCCN1c1nc2cc(C(=O)O)ccc2nc1-c1cc(CC2CCCN2c2nc3cc(C(=O)O)ccc3nc2-c2nc3ccccc3o2)c2c(c1)OC(F)(F)O2
• InChI: InChI=1S/C43H35F2N7O7/c1-22-7-4-5-15-51(22)38-35(46-28-13-11-23(41(53)54)19-31(28)48-38)25-17-26(37-34(21-25)58-43(44,45)59-37)18-27-8-6-16-52(27)39-36(40-50-30-9-2-3-10-33(30)57-40)47-29-14-12-24(42(55)56)20-32(29)49-39/h2-3,9-14,17,19-22,27H,4-8,15-16,18H2,1H3,(H,53,54)(H,55,56)
• InChIKey: CQTLKTWGQIFOHE-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 177.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.79
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[7-[[1-[3-(1,3-benzoxazol-2-yl)-7-carboxyquinoxalin-2-yl]pyrrolidin-2-yl]methyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-3-(2-methylpiperidin-1-yl)quinoxaline-6-carboxylic acid?

The IUPAC name of 2-[7-[[1-[3-(1,3-benzoxazol-2-yl)-7-carboxyquinoxalin-2-yl]pyrrolidin-2-yl]methyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-3-(2-methylpiperidin-1-yl)quinoxaline-6-carboxylic acid (CID 123287789) is 2-[7-[[1-[3-(1,3-benzoxazol-2-yl)-7-carboxyquinoxalin-2-yl]pyrrolidin-2-yl]methyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-3-(2-methylpiperidin-1-yl)quinoxaline-6-carboxylic acid.

What is the SMILES notation for 2-[7-[[1-[3-(1,3-benzoxazol-2-yl)-7-carboxyquinoxalin-2-yl]pyrrolidin-2-yl]methyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-3-(2-methylpiperidin-1-yl)quinoxaline-6-carboxylic acid?

The canonical SMILES for 2-[7-[[1-[3-(1,3-benzoxazol-2-yl)-7-carboxyquinoxalin-2-yl]pyrrolidin-2-yl]methyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-3-(2-methylpiperidin-1-yl)quinoxaline-6-carboxylic acid is CC1CCCCN1c1nc2cc(C(=O)O)ccc2nc1-c1cc(CC2CCCN2c2nc3cc(C(=O)O)ccc3nc2-c2nc3ccccc3o2)c2c(c1)OC(F)(F)O2.

What is the InChIKey of 2-[7-[[1-[3-(1,3-benzoxazol-2-yl)-7-carboxyquinoxalin-2-yl]pyrrolidin-2-yl]methyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-3-(2-methylpiperidin-1-yl)quinoxaline-6-carboxylic acid?

The InChIKey is CQTLKTWGQIFOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H35F2N7O7/c1-22-7-4-5-15-51(22)38-35(46-28-13-11-23(41(53)54)19-31(28)48-38)25-17-26(37-34(21-25)58-43(44,45)59-37)18-27-8-6-16-52(27)39-36(40-50-30-9-2-3-10-33(30)57-40)47-29-14-12-24(42(55)56)20-32(29)49-39/h2-3,9-14,17,19-22,27H,4-8,15-16,18H2,1H3,(H,53,54)(H,55,56).

What are the key properties of 2-[7-[[1-[3-(1,3-benzoxazol-2-yl)-7-carboxyquinoxalin-2-yl]pyrrolidin-2-yl]methyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-3-(2-methylpiperidin-1-yl)quinoxaline-6-carboxylic acid?

2-[7-[[1-[3-(1,3-benzoxazol-2-yl)-7-carboxyquinoxalin-2-yl]pyrrolidin-2-yl]methyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-3-(2-methylpiperidin-1-yl)quinoxaline-6-carboxylic acid has a molecular weight of 799.79 g/mol, XLogP of 8.36, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[[1-[3-(1,3-benzoxazol-2-yl)-7-carboxyquinoxalin-2-yl]pyrrolidin-2-yl]methyl]-2,2-difluoro-1,3-benzodioxol-5-yl]-3-(2-methylpiperidin-1-yl)quinoxaline-6-carboxylic acid is sourced from PubChem (CID 123287789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).