tert-butyl 4-[6-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinoxalin-2-yl]piperazine-1-carboxylate;ethyl 2-chloroquinoxaline-6-carboxylate;ethyl 3,4-diaminobenzoate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylate;ethyl 2-oxo-1H-quinoxaline-6-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylic acid

C99H115ClFN19O20 — CID 159207463

About tert-butyl 4-[6-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinoxalin-2-yl]piperazine-1-carboxylate;ethyl 2-chloroquinoxaline-6-carboxylate;ethyl 3,4-diaminobenzoate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylate;ethyl 2-oxo-1H-quinoxaline-6-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylic acid

tert-butyl 4-[6-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinoxalin-2-yl]piperazine-1-carboxylate;ethyl 2-chloroquinoxaline-6-carboxylate;ethyl 3,4-diaminobenzoate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylate;ethyl 2-oxo-1H-quinoxaline-6-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylic acid (PubChem CID 159207463) has the molecular formula C99H115ClFN19O20 and a molecular weight of 1945.57 g/mol. Its IUPAC name is tert-butyl 4-[6-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinoxalin-2-yl]piperazine-1-carboxylate;ethyl 2-chloroquinoxaline-6-carboxylate;ethyl 3,4-diaminobenzoate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylate;ethyl 2-oxo-1H-quinoxaline-6-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinoxalin-2-yl]piperazine-1-carboxylate;ethyl 2-chloroquinoxaline-6-carboxylate;ethyl 3,4-diaminobenzoate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylate;ethyl 2-oxo-1H-quinoxaline-6-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylic acid
• PubChem CID: 159207463
• Molecular Formula: C99H115ClFN19O20
• Molecular Weight: 1945.57 g/mol
• Exact Mass: 1943.82
• IUPAC Name: tert-butyl 4-[6-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinoxalin-2-yl]piperazine-1-carboxylate;ethyl 2-chloroquinoxaline-6-carboxylate;ethyl 3,4-diaminobenzoate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylate;ethyl 2-oxo-1H-quinoxaline-6-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCN(c2cnc3cc(C(=O)O)ccc3n2)CC1.CC(C)(C)OC(=O)Nc1ccc(F)cc1CC(=O)c1ccc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)cnc2c1.CCOC(=O)c1ccc(N)c(N)c1.CCOC(=O)c1ccc2[nH]c(=O)cnc2c1.CCOC(=O)c1ccc2nc(Cl)cnc2c1.CCOC(=O)c1ccc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)cnc2c1
• InChI: InChI=1S/C30H36FN5O5.C20H26N4O4.C18H22N4O4.C11H9ClN2O2.C11H10N2O3.C9H12N2O2/c1-29(2,3)40-27(38)34-22-10-8-21(31)15-20(22)17-25(37)19-7-9-23-24(16-19)32-18-26(33-23)35-11-13-36(14-12-35)28(39)41-30(4,5)6;1-5-27-18(25)14-6-7-15-16(12-14)21-13-17(22-15)23-8-10-24(11-9-23)19(26)28-20(2,3)4;1-18(2,3)26-17(25)22-8-6-21(7-9-22)15-11-19-14-10-12(16(23)24)4-5-13(14)20-15;1-2-16-11(15)7-3-4-8-9(5-7)13-6-10(12)14-8;1-2-16-11(15)7-3-4-8-9(5-7)12-6-10(14)13-8;1-2-13-9(12)6-3-4-7(10)8(11)5-6/h7-10,15-16,18H,11-14,17H2,1-6H3,(H,34,38);6-7,12-13H,5,8-11H2,1-4H3;4-5,10-11H,6-9H2,1-3H3,(H,23,24);3-6H,2H2,1H3;3-6H,2H2,1H3,(H,13,14);3-5H,2,10-11H2,1H3
• InChIKey: KQBHBMPYOVUCKZ-UHFFFAOYSA-N
• XLogP: 15.43
• TPSA: 497.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 33
• Rotatable Bonds: 16
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1945.57
LogP ≤ 5	15.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinoxalin-2-yl]piperazine-1-carboxylate;ethyl 2-chloroquinoxaline-6-carboxylate;ethyl 3,4-diaminobenzoate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylate;ethyl 2-oxo-1H-quinoxaline-6-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylic acid?

The IUPAC name of tert-butyl 4-[6-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinoxalin-2-yl]piperazine-1-carboxylate;ethyl 2-chloroquinoxaline-6-carboxylate;ethyl 3,4-diaminobenzoate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylate;ethyl 2-oxo-1H-quinoxaline-6-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylic acid (CID 159207463) is tert-butyl 4-[6-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinoxalin-2-yl]piperazine-1-carboxylate;ethyl 2-chloroquinoxaline-6-carboxylate;ethyl 3,4-diaminobenzoate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylate;ethyl 2-oxo-1H-quinoxaline-6-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylic acid.

What is the SMILES notation for tert-butyl 4-[6-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinoxalin-2-yl]piperazine-1-carboxylate;ethyl 2-chloroquinoxaline-6-carboxylate;ethyl 3,4-diaminobenzoate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylate;ethyl 2-oxo-1H-quinoxaline-6-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylic acid?

The canonical SMILES for tert-butyl 4-[6-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinoxalin-2-yl]piperazine-1-carboxylate;ethyl 2-chloroquinoxaline-6-carboxylate;ethyl 3,4-diaminobenzoate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylate;ethyl 2-oxo-1H-quinoxaline-6-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2cnc3cc(C(=O)O)ccc3n2)CC1.CC(C)(C)OC(=O)Nc1ccc(F)cc1CC(=O)c1ccc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)cnc2c1.CCOC(=O)c1ccc(N)c(N)c1.CCOC(=O)c1ccc2[nH]c(=O)cnc2c1.CCOC(=O)c1ccc2nc(Cl)cnc2c1.CCOC(=O)c1ccc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)cnc2c1.

What is the InChIKey of tert-butyl 4-[6-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinoxalin-2-yl]piperazine-1-carboxylate;ethyl 2-chloroquinoxaline-6-carboxylate;ethyl 3,4-diaminobenzoate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylate;ethyl 2-oxo-1H-quinoxaline-6-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylic acid?

The InChIKey is KQBHBMPYOVUCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN5O5.C20H26N4O4.C18H22N4O4.C11H9ClN2O2.C11H10N2O3.C9H12N2O2/c1-29(2,3)40-27(38)34-22-10-8-21(31)15-20(22)17-25(37)19-7-9-23-24(16-19)32-18-26(33-23)35-11-13-36(14-12-35)28(39)41-30(4,5)6;1-5-27-18(25)14-6-7-15-16(12-14)21-13-17(22-15)23-8-10-24(11-9-23)19(26)28-20(2,3)4;1-18(2,3)26-17(25)22-8-6-21(7-9-22)15-11-19-14-10-12(16(23)24)4-5-13(14)20-15;1-2-16-11(15)7-3-4-8-9(5-7)13-6-10(12)14-8;1-2-16-11(15)7-3-4-8-9(5-7)12-6-10(14)13-8;1-2-13-9(12)6-3-4-7(10)8(11)5-6/h7-10,15-16,18H,11-14,17H2,1-6H3,(H,34,38);6-7,12-13H,5,8-11H2,1-4H3;4-5,10-11H,6-9H2,1-3H3,(H,23,24);3-6H,2H2,1H3;3-6H,2H2,1H3,(H,13,14);3-5H,2,10-11H2,1H3.

What are the key properties of tert-butyl 4-[6-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinoxalin-2-yl]piperazine-1-carboxylate;ethyl 2-chloroquinoxaline-6-carboxylate;ethyl 3,4-diaminobenzoate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylate;ethyl 2-oxo-1H-quinoxaline-6-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylic acid?

tert-butyl 4-[6-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinoxalin-2-yl]piperazine-1-carboxylate;ethyl 2-chloroquinoxaline-6-carboxylate;ethyl 3,4-diaminobenzoate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylate;ethyl 2-oxo-1H-quinoxaline-6-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylic acid has a molecular weight of 1945.57 g/mol, XLogP of 15.43, 16 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[2-[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]quinoxalin-2-yl]piperazine-1-carboxylate;ethyl 2-chloroquinoxaline-6-carboxylate;ethyl 3,4-diaminobenzoate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylate;ethyl 2-oxo-1H-quinoxaline-6-carboxylate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 159207463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).