3-(azepan-1-yl)-2-(6-chloro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid;2-(6-chloro-1-benzofuran-2-yl)-3-(diethylamino)quinoxaline-6-carboxylic acid;2-(6-chloro-1-benzofuran-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;3-(diethylamino)-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid;3-(diethylamino)-2-(6-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid;2-(5-fluoro-1-benzofuran-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(6-fluoro-1-benzofuran-2-yl)-3-pyrrolidin-1-ylquinoxaline-6-carboxylic acid

C151H126Cl3F4N21O21 — CID 161109453

About 3-(azepan-1-yl)-2-(6-chloro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid;2-(6-chloro-1-benzofuran-2-yl)-3-(diethylamino)quinoxaline-6-carboxylic acid;2-(6-chloro-1-benzofuran-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;3-(diethylamino)-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid;3-(diethylamino)-2-(6-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid;2-(5-fluoro-1-benzofuran-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(6-fluoro-1-benzofuran-2-yl)-3-pyrrolidin-1-ylquinoxaline-6-carboxylic acid

3-(azepan-1-yl)-2-(6-chloro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid;2-(6-chloro-1-benzofuran-2-yl)-3-(diethylamino)quinoxaline-6-carboxylic acid;2-(6-chloro-1-benzofuran-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;3-(diethylamino)-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid;3-(diethylamino)-2-(6-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid;2-(5-fluoro-1-benzofuran-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(6-fluoro-1-benzofuran-2-yl)-3-pyrrolidin-1-ylquinoxaline-6-carboxylic acid (PubChem CID 161109453) has the molecular formula C151H126Cl3F4N21O21 and a molecular weight of 2753.15 g/mol. Its IUPAC name is 3-(azepan-1-yl)-2-(6-chloro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid;2-(6-chloro-1-benzofuran-2-yl)-3-(diethylamino)quinoxaline-6-carboxylic acid;2-(6-chloro-1-benzofuran-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;3-(diethylamino)-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid;3-(diethylamino)-2-(6-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid;2-(5-fluoro-1-benzofuran-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(6-fluoro-1-benzofuran-2-yl)-3-pyrrolidin-1-ylquinoxaline-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-(azepan-1-yl)-2-(6-chloro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid;2-(6-chloro-1-benzofuran-2-yl)-3-(diethylamino)quinoxaline-6-carboxylic acid;2-(6-chloro-1-benzofuran-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;3-(diethylamino)-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid;3-(diethylamino)-2-(6-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid;2-(5-fluoro-1-benzofuran-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(6-fluoro-1-benzofuran-2-yl)-3-pyrrolidin-1-ylquinoxaline-6-carboxylic acid
• PubChem CID: 161109453
• Molecular Formula: C151H126Cl3F4N21O21
• Molecular Weight: 2753.15 g/mol
• Exact Mass: 2749.84
• IUPAC Name: 3-(azepan-1-yl)-2-(6-chloro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid;2-(6-chloro-1-benzofuran-2-yl)-3-(diethylamino)quinoxaline-6-carboxylic acid;2-(6-chloro-1-benzofuran-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;3-(diethylamino)-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid;3-(diethylamino)-2-(6-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid;2-(5-fluoro-1-benzofuran-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(6-fluoro-1-benzofuran-2-yl)-3-pyrrolidin-1-ylquinoxaline-6-carboxylic acid
• SMILES: CCN(CC)c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(F)ccc2o1.CCN(CC)c1nc2cc(C(=O)O)ccc2nc1-c1cc2ccc(Cl)cc2o1.CCN(CC)c1nc2cc(C(=O)O)ccc2nc1-c1cc2ccc(F)cc2o1.C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(F)ccc2o1.O=C(O)c1ccc2nc(-c3cc4ccc(Cl)cc4o3)c(N3CCCCC3)nc2c1.O=C(O)c1ccc2nc(-c3cc4ccc(Cl)cc4o3)c(N3CCCCCC3)nc2c1.O=C(O)c1ccc2nc(-c3cc4ccc(F)cc4o3)c(N3CCCC3)nc2c1
• InChI: InChI=1S/C23H20ClN3O3.C22H18ClN3O3.C22H18FN3O3.C21H18ClN3O3.C21H16FN3O3.2C21H18FN3O3/c24-16-7-5-14-12-20(30-19(14)13-16)21-22(27-9-3-1-2-4-10-27)26-18-11-15(23(28)29)6-8-17(18)25-21;23-15-6-4-13-11-19(29-18(13)12-15)20-21(26-8-2-1-3-9-26)25-17-10-14(22(27)28)5-7-16(17)24-20;1-12-3-2-8-26(12)21-20(19-11-14-9-15(23)5-7-18(14)29-19)24-16-6-4-13(22(27)28)10-17(16)25-21;1-3-25(4-2)20-19(18-10-12-5-7-14(22)11-17(12)28-18)23-15-8-6-13(21(26)27)9-16(15)24-20;22-14-5-3-12-10-18(28-17(12)11-14)19-20(25-7-1-2-8-25)24-16-9-13(21(26)27)4-6-15(16)23-19;1-3-25(4-2)20-19(18-11-13-9-14(22)6-8-17(13)28-18)23-15-7-5-12(21(26)27)10-16(15)24-20;1-3-25(4-2)20-19(18-10-12-5-7-14(22)11-17(12)28-18)23-15-8-6-13(21(26)27)9-16(15)24-20/h5-8,11-13H,1-4,9-10H2,(H,28,29);4-7,10-12H,1-3,8-9H2,(H,27,28);4-7,9-12H,2-3,8H2,1H3,(H,27,28);5-11H,3-4H2,1-2H3,(H,26,27);3-6,9-11H,1-2,7-8H2,(H,26,27);2*5-11H,3-4H2,1-2H3,(H,26,27)/t;;12-;;;;/m..0..../s1
• InChIKey: UJMQLLUXEFKDTB-QFPKBGDXSA-N
• XLogP: 35.20
• TPSA: 556.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 35
• Rotatable Bonds: 27
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2753.15
LogP ≤ 5	35.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-2-(6-chloro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid;2-(6-chloro-1-benzofuran-2-yl)-3-(diethylamino)quinoxaline-6-carboxylic acid;2-(6-chloro-1-benzofuran-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;3-(diethylamino)-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid;3-(diethylamino)-2-(6-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid;2-(5-fluoro-1-benzofuran-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(6-fluoro-1-benzofuran-2-yl)-3-pyrrolidin-1-ylquinoxaline-6-carboxylic acid?

The IUPAC name of 3-(azepan-1-yl)-2-(6-chloro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid;2-(6-chloro-1-benzofuran-2-yl)-3-(diethylamino)quinoxaline-6-carboxylic acid;2-(6-chloro-1-benzofuran-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;3-(diethylamino)-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid;3-(diethylamino)-2-(6-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid;2-(5-fluoro-1-benzofuran-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(6-fluoro-1-benzofuran-2-yl)-3-pyrrolidin-1-ylquinoxaline-6-carboxylic acid (CID 161109453) is 3-(azepan-1-yl)-2-(6-chloro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid;2-(6-chloro-1-benzofuran-2-yl)-3-(diethylamino)quinoxaline-6-carboxylic acid;2-(6-chloro-1-benzofuran-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;3-(diethylamino)-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid;3-(diethylamino)-2-(6-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid;2-(5-fluoro-1-benzofuran-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(6-fluoro-1-benzofuran-2-yl)-3-pyrrolidin-1-ylquinoxaline-6-carboxylic acid.

What is the SMILES notation for 3-(azepan-1-yl)-2-(6-chloro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid;2-(6-chloro-1-benzofuran-2-yl)-3-(diethylamino)quinoxaline-6-carboxylic acid;2-(6-chloro-1-benzofuran-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;3-(diethylamino)-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid;3-(diethylamino)-2-(6-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid;2-(5-fluoro-1-benzofuran-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(6-fluoro-1-benzofuran-2-yl)-3-pyrrolidin-1-ylquinoxaline-6-carboxylic acid?

The canonical SMILES for 3-(azepan-1-yl)-2-(6-chloro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid;2-(6-chloro-1-benzofuran-2-yl)-3-(diethylamino)quinoxaline-6-carboxylic acid;2-(6-chloro-1-benzofuran-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;3-(diethylamino)-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid;3-(diethylamino)-2-(6-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid;2-(5-fluoro-1-benzofuran-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(6-fluoro-1-benzofuran-2-yl)-3-pyrrolidin-1-ylquinoxaline-6-carboxylic acid is CCN(CC)c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(F)ccc2o1.CCN(CC)c1nc2cc(C(=O)O)ccc2nc1-c1cc2ccc(Cl)cc2o1.CCN(CC)c1nc2cc(C(=O)O)ccc2nc1-c1cc2ccc(F)cc2o1.C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1cc2cc(F)ccc2o1.O=C(O)c1ccc2nc(-c3cc4ccc(Cl)cc4o3)c(N3CCCCC3)nc2c1.O=C(O)c1ccc2nc(-c3cc4ccc(Cl)cc4o3)c(N3CCCCCC3)nc2c1.O=C(O)c1ccc2nc(-c3cc4ccc(F)cc4o3)c(N3CCCC3)nc2c1.

What is the InChIKey of 3-(azepan-1-yl)-2-(6-chloro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid;2-(6-chloro-1-benzofuran-2-yl)-3-(diethylamino)quinoxaline-6-carboxylic acid;2-(6-chloro-1-benzofuran-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;3-(diethylamino)-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid;3-(diethylamino)-2-(6-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid;2-(5-fluoro-1-benzofuran-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(6-fluoro-1-benzofuran-2-yl)-3-pyrrolidin-1-ylquinoxaline-6-carboxylic acid?

The InChIKey is UJMQLLUXEFKDTB-QFPKBGDXSA-N. The full InChI is InChI=1S/C23H20ClN3O3.C22H18ClN3O3.C22H18FN3O3.C21H18ClN3O3.C21H16FN3O3.2C21H18FN3O3/c24-16-7-5-14-12-20(30-19(14)13-16)21-22(27-9-3-1-2-4-10-27)26-18-11-15(23(28)29)6-8-17(18)25-21;23-15-6-4-13-11-19(29-18(13)12-15)20-21(26-8-2-1-3-9-26)25-17-10-14(22(27)28)5-7-16(17)24-20;1-12-3-2-8-26(12)21-20(19-11-14-9-15(23)5-7-18(14)29-19)24-16-6-4-13(22(27)28)10-17(16)25-21;1-3-25(4-2)20-19(18-10-12-5-7-14(22)11-17(12)28-18)23-15-8-6-13(21(26)27)9-16(15)24-20;22-14-5-3-12-10-18(28-17(12)11-14)19-20(25-7-1-2-8-25)24-16-9-13(21(26)27)4-6-15(16)23-19;1-3-25(4-2)20-19(18-11-13-9-14(22)6-8-17(13)28-18)23-15-7-5-12(21(26)27)10-16(15)24-20;1-3-25(4-2)20-19(18-10-12-5-7-14(22)11-17(12)28-18)23-15-8-6-13(21(26)27)9-16(15)24-20/h5-8,11-13H,1-4,9-10H2,(H,28,29);4-7,10-12H,1-3,8-9H2,(H,27,28);4-7,9-12H,2-3,8H2,1H3,(H,27,28);5-11H,3-4H2,1-2H3,(H,26,27);3-6,9-11H,1-2,7-8H2,(H,26,27);2*5-11H,3-4H2,1-2H3,(H,26,27)/t;;12-;;;;/m..0..../s1.

What are the key properties of 3-(azepan-1-yl)-2-(6-chloro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid;2-(6-chloro-1-benzofuran-2-yl)-3-(diethylamino)quinoxaline-6-carboxylic acid;2-(6-chloro-1-benzofuran-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;3-(diethylamino)-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid;3-(diethylamino)-2-(6-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid;2-(5-fluoro-1-benzofuran-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(6-fluoro-1-benzofuran-2-yl)-3-pyrrolidin-1-ylquinoxaline-6-carboxylic acid?

3-(azepan-1-yl)-2-(6-chloro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid;2-(6-chloro-1-benzofuran-2-yl)-3-(diethylamino)quinoxaline-6-carboxylic acid;2-(6-chloro-1-benzofuran-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;3-(diethylamino)-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid;3-(diethylamino)-2-(6-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid;2-(5-fluoro-1-benzofuran-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(6-fluoro-1-benzofuran-2-yl)-3-pyrrolidin-1-ylquinoxaline-6-carboxylic acid has a molecular weight of 2753.15 g/mol, XLogP of 35.20, 27 rotatable bonds, 7 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(azepan-1-yl)-2-(6-chloro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid;2-(6-chloro-1-benzofuran-2-yl)-3-(diethylamino)quinoxaline-6-carboxylic acid;2-(6-chloro-1-benzofuran-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;3-(diethylamino)-2-(5-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid;3-(diethylamino)-2-(6-fluoro-1-benzofuran-2-yl)quinoxaline-6-carboxylic acid;2-(5-fluoro-1-benzofuran-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(6-fluoro-1-benzofuran-2-yl)-3-pyrrolidin-1-ylquinoxaline-6-carboxylic acid is sourced from PubChem (CID 161109453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).