2-(1,3-benzoxazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(1,3-benzoxazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(1,3-benzoxazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;3-(diethylamino)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)quinoxaline-6-carboxylic acid

C82H71F2N15O13 — CID 160619480

About 2-(1,3-benzoxazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(1,3-benzoxazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(1,3-benzoxazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;3-(diethylamino)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)quinoxaline-6-carboxylic acid

2-(1,3-benzoxazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(1,3-benzoxazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(1,3-benzoxazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;3-(diethylamino)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)quinoxaline-6-carboxylic acid (PubChem CID 160619480) has the molecular formula C82H71F2N15O13 and a molecular weight of 1512.56 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(1,3-benzoxazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(1,3-benzoxazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;3-(diethylamino)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)quinoxaline-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-(1,3-benzoxazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(1,3-benzoxazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(1,3-benzoxazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;3-(diethylamino)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)quinoxaline-6-carboxylic acid
• PubChem CID: 160619480
• Molecular Formula: C82H71F2N15O13
• Molecular Weight: 1512.56 g/mol
• Exact Mass: 1511.53
• IUPAC Name: 2-(1,3-benzoxazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(1,3-benzoxazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(1,3-benzoxazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;3-(diethylamino)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)quinoxaline-6-carboxylic acid
• SMILES: CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1nc2ccccc2o1.CCN(CC)c1nc2cc(C(=O)O)ccc2nc1-c1ccc2c(c1)OC(F)(F)O2.C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1nc2ccccc2o1.O=C(O)c1ccc2nc(-c3nc4ccccc4o3)c(N3CCCCC3)nc2c1
• InChI: InChI=1S/2C21H18N4O3.C20H17F2N3O4.C20H18N4O3/c1-12-5-4-10-25(12)19-18(20-24-15-6-2-3-7-17(15)28-20)22-14-9-8-13(21(26)27)11-16(14)23-19;26-21(27)13-8-9-14-16(12-13)23-19(25-10-4-1-5-11-25)18(22-14)20-24-15-6-2-3-7-17(15)28-20;1-3-25(4-2)18-17(11-6-8-15-16(10-11)29-20(21,22)28-15)23-13-7-5-12(19(26)27)9-14(13)24-18;1-11(2)24(3)18-17(19-23-14-6-4-5-7-16(14)27-19)21-13-9-8-12(20(25)26)10-15(13)22-18/h2-3,6-9,11-12H,4-5,10H2,1H3,(H,26,27);2-3,6-9,12H,1,4-5,10-11H2,(H,26,27);5-10H,3-4H2,1-2H3,(H,26,27);4-11H,1-3H3,(H,25,26)/t12-;;;/m0.../s1
• InChIKey: RGNCZFOFPZVWQQ-JNQXMBDASA-N
• XLogP: 16.39
• TPSA: 361.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1512.56
LogP ≤ 5	16.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(1,3-benzoxazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(1,3-benzoxazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;3-(diethylamino)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)quinoxaline-6-carboxylic acid?

The IUPAC name of 2-(1,3-benzoxazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(1,3-benzoxazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(1,3-benzoxazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;3-(diethylamino)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)quinoxaline-6-carboxylic acid (CID 160619480) is 2-(1,3-benzoxazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(1,3-benzoxazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(1,3-benzoxazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;3-(diethylamino)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)quinoxaline-6-carboxylic acid.

What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(1,3-benzoxazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(1,3-benzoxazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;3-(diethylamino)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)quinoxaline-6-carboxylic acid?

The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(1,3-benzoxazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(1,3-benzoxazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;3-(diethylamino)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)quinoxaline-6-carboxylic acid is CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1nc2ccccc2o1.CCN(CC)c1nc2cc(C(=O)O)ccc2nc1-c1ccc2c(c1)OC(F)(F)O2.C[C@H]1CCCN1c1nc2cc(C(=O)O)ccc2nc1-c1nc2ccccc2o1.O=C(O)c1ccc2nc(-c3nc4ccccc4o3)c(N3CCCCC3)nc2c1.

What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(1,3-benzoxazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(1,3-benzoxazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;3-(diethylamino)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)quinoxaline-6-carboxylic acid?

The InChIKey is RGNCZFOFPZVWQQ-JNQXMBDASA-N. The full InChI is InChI=1S/2C21H18N4O3.C20H17F2N3O4.C20H18N4O3/c1-12-5-4-10-25(12)19-18(20-24-15-6-2-3-7-17(15)28-20)22-14-9-8-13(21(26)27)11-16(14)23-19;26-21(27)13-8-9-14-16(12-13)23-19(25-10-4-1-5-11-25)18(22-14)20-24-15-6-2-3-7-17(15)28-20;1-3-25(4-2)18-17(11-6-8-15-16(10-11)29-20(21,22)28-15)23-13-7-5-12(19(26)27)9-14(13)24-18;1-11(2)24(3)18-17(19-23-14-6-4-5-7-16(14)27-19)21-13-9-8-12(20(25)26)10-15(13)22-18/h2-3,6-9,11-12H,4-5,10H2,1H3,(H,26,27);2-3,6-9,12H,1,4-5,10-11H2,(H,26,27);5-10H,3-4H2,1-2H3,(H,26,27);4-11H,1-3H3,(H,25,26)/t12-;;;/m0.../s1.

What are the key properties of 2-(1,3-benzoxazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(1,3-benzoxazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(1,3-benzoxazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;3-(diethylamino)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)quinoxaline-6-carboxylic acid?

2-(1,3-benzoxazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(1,3-benzoxazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(1,3-benzoxazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;3-(diethylamino)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)quinoxaline-6-carboxylic acid has a molecular weight of 1512.56 g/mol, XLogP of 16.39, 15 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzoxazol-2-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;2-(1,3-benzoxazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid;2-(1,3-benzoxazol-2-yl)-3-piperidin-1-ylquinoxaline-6-carboxylic acid;3-(diethylamino)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)quinoxaline-6-carboxylic acid is sourced from PubChem (CID 160619480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).