tert-butyl 5-[3-(4-fluorophenyl)-7-[hydroxymethyl(methyl)carbamoyl]quinoxalin-2-yl]pentanoate;tert-butyl 5-[3-(4-fluorophenyl)-7-(methylcarbamoyl)quinoxalin-2-yl]pentanoate;5-[3-(4-fluorophenyl)-7-(methylcarbamoyl)quinoxalin-2-yl]pentanoic acid

C72H78F3N9O10 — CID 162125233

IUPACtert-butyl 5-[3-(4-fluorophenyl)-7-[hydroxymethyl(methyl)carbamoyl]quinoxalin-2-yl]pentanoate;tert-butyl 5-[3-(4-fluorophenyl)-7-(methylcarbamoyl)quinoxalin-2-yl]pentanoate;5-[3-(4-fluorophenyl)-7-(methylcarbamoyl)quinoxalin-2-yl]pentanoic acid
SMILESCN(CO)C(=O)c1ccc2nc(-c3ccc(F)cc3)c(CCCCC(=O)OC(C)(C)C)nc2c1.CNC(=O)c1ccc2nc(-c3ccc(F)cc3)c(CCCCC(=O)O)nc2c1.CNC(=O)c1ccc2nc(-c3ccc(F)cc3)c(CCCCC(=O)OC(C)(C)C)nc2c1
InChIInChI=1S/C26H30FN3O4.C25H28FN3O3.C21H20FN3O3/c1-26(2,3)34-23(32)8-6-5-7-21-24(17-9-12-19(27)13-10-17)29-20-14-11-18(15-22(20)28-21)25(33)30(4)16-31;1-25(2,3)32-22(30)8-6-5-7-20-23(16-9-12-18(26)13-10-16)29-19-14-11-17(24(31)27-4)15-21(19)28-20;1-23-21(28)14-8-11-16-18(12-14)24-17(4-2-3-5-19(26)27)20(25-16)13-6-9-15(22)10-7-13/h9-15,31H,5-8,16H2,1-4H3;9-15H,5-8H2,1-4H3,(H,27,31);6-12H,2-5H2,1H3,(H,23,28)(H,26,27)
InChIKeyZHXYBELITCPAKM-UHFFFAOYSA-N
MW1286.46 g/mol
LogP12.96
Rot. Bonds22

About tert-butyl 5-[3-(4-fluorophenyl)-7-[hydroxymethyl(methyl)carbamoyl]quinoxalin-2-yl]pentanoate;tert-butyl 5-[3-(4-fluorophenyl)-7-(methylcarbamoyl)quinoxalin-2-yl]pentanoate;5-[3-(4-fluorophenyl)-7-(methylcarbamoyl)quinoxalin-2-yl]pentanoic acid

tert-butyl 5-[3-(4-fluorophenyl)-7-[hydroxymethyl(methyl)carbamoyl]quinoxalin-2-yl]pentanoate;tert-butyl 5-[3-(4-fluorophenyl)-7-(methylcarbamoyl)quinoxalin-2-yl]pentanoate;5-[3-(4-fluorophenyl)-7-(methylcarbamoyl)quinoxalin-2-yl]pentanoic acid (PubChem CID 162125233) has the molecular formula C72H78F3N9O10 and a molecular weight of 1286.46 g/mol. Its IUPAC name is tert-butyl 5-[3-(4-fluorophenyl)-7-[hydroxymethyl(methyl)carbamoyl]quinoxalin-2-yl]pentanoate;tert-butyl 5-[3-(4-fluorophenyl)-7-(methylcarbamoyl)quinoxalin-2-yl]pentanoate;5-[3-(4-fluorophenyl)-7-(methylcarbamoyl)quinoxalin-2-yl]pentanoic acid.

Molecular Properties

Compound Nametert-butyl 5-[3-(4-fluorophenyl)-7-[hydroxymethyl(methyl)carbamoyl]quinoxalin-2-yl]pentanoate;tert-butyl 5-[3-(4-fluorophenyl)-7-(methylcarbamoyl)quinoxalin-2-yl]pentanoate;5-[3-(4-fluorophenyl)-7-(methylcarbamoyl)quinoxalin-2-yl]pentanoic acid
PubChem CID162125233
Molecular FormulaC72H78F3N9O10
Molecular Weight1286.46 g/mol
Exact Mass1285.58
IUPAC Nametert-butyl 5-[3-(4-fluorophenyl)-7-[hydroxymethyl(methyl)carbamoyl]quinoxalin-2-yl]pentanoate;tert-butyl 5-[3-(4-fluorophenyl)-7-(methylcarbamoyl)quinoxalin-2-yl]pentanoate;5-[3-(4-fluorophenyl)-7-(methylcarbamoyl)quinoxalin-2-yl]pentanoic acid
SMILESCN(CO)C(=O)c1ccc2nc(-c3ccc(F)cc3)c(CCCCC(=O)OC(C)(C)C)nc2c1.CNC(=O)c1ccc2nc(-c3ccc(F)cc3)c(CCCCC(=O)O)nc2c1.CNC(=O)c1ccc2nc(-c3ccc(F)cc3)c(CCCCC(=O)OC(C)(C)C)nc2c1
InChIInChI=1S/C26H30FN3O4.C25H28FN3O3.C21H20FN3O3/c1-26(2,3)34-23(32)8-6-5-7-21-24(17-9-12-19(27)13-10-17)29-20-14-11-18(15-22(20)28-21)25(33)30(4)16-31;1-25(2,3)32-22(30)8-6-5-7-20-23(16-9-12-18(26)13-10-16)29-19-14-11-17(24(31)27-4)15-21(19)28-20;1-23-21(28)14-8-11-16-18(12-14)24-17(4-2-3-5-19(26)27)20(25-16)13-6-9-15(22)10-7-13/h9-15,31H,5-8,16H2,1-4H3;9-15H,5-8H2,1-4H3,(H,27,31);6-12H,2-5H2,1H3,(H,23,28)(H,26,27)
InChIKeyZHXYBELITCPAKM-UHFFFAOYSA-N
XLogP12.96
TPSA265.98 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001286.46
LogP ≤ 512.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl 5-[3-(4-fluorophenyl)-7-[hydroxymethyl(methyl)carbamoyl]quinoxalin-2-yl]pentanoate;tert-butyl 5-[3-(4-fluorophenyl)-7-(methylcarbamoyl)quinoxalin-2-yl]pentanoate;5-[3-(4-fluorophenyl)-7-(methylcarbamoyl)quinoxalin-2-yl]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[3-(4-fluorophenyl)-7-[hydroxymethyl(methyl)carbamoyl]quinoxalin-2-yl]pentanoate;tert-butyl 5-[3-(4-fluorophenyl)-7-(methylcarbamoyl)quinoxalin-2-yl]pentanoate;5-[3-(4-fluorophenyl)-7-(methylcarbamoyl)quinoxalin-2-yl]pentanoic acid?
The IUPAC name of tert-butyl 5-[3-(4-fluorophenyl)-7-[hydroxymethyl(methyl)carbamoyl]quinoxalin-2-yl]pentanoate;tert-butyl 5-[3-(4-fluorophenyl)-7-(methylcarbamoyl)quinoxalin-2-yl]pentanoate;5-[3-(4-fluorophenyl)-7-(methylcarbamoyl)quinoxalin-2-yl]pentanoic acid (CID 162125233) is tert-butyl 5-[3-(4-fluorophenyl)-7-[hydroxymethyl(methyl)carbamoyl]quinoxalin-2-yl]pentanoate;tert-butyl 5-[3-(4-fluorophenyl)-7-(methylcarbamoyl)quinoxalin-2-yl]pentanoate;5-[3-(4-fluorophenyl)-7-(methylcarbamoyl)quinoxalin-2-yl]pentanoic acid.
What is the SMILES notation for tert-butyl 5-[3-(4-fluorophenyl)-7-[hydroxymethyl(methyl)carbamoyl]quinoxalin-2-yl]pentanoate;tert-butyl 5-[3-(4-fluorophenyl)-7-(methylcarbamoyl)quinoxalin-2-yl]pentanoate;5-[3-(4-fluorophenyl)-7-(methylcarbamoyl)quinoxalin-2-yl]pentanoic acid?
The canonical SMILES for tert-butyl 5-[3-(4-fluorophenyl)-7-[hydroxymethyl(methyl)carbamoyl]quinoxalin-2-yl]pentanoate;tert-butyl 5-[3-(4-fluorophenyl)-7-(methylcarbamoyl)quinoxalin-2-yl]pentanoate;5-[3-(4-fluorophenyl)-7-(methylcarbamoyl)quinoxalin-2-yl]pentanoic acid is CN(CO)C(=O)c1ccc2nc(-c3ccc(F)cc3)c(CCCCC(=O)OC(C)(C)C)nc2c1.CNC(=O)c1ccc2nc(-c3ccc(F)cc3)c(CCCCC(=O)O)nc2c1.CNC(=O)c1ccc2nc(-c3ccc(F)cc3)c(CCCCC(=O)OC(C)(C)C)nc2c1.
What is the InChIKey of tert-butyl 5-[3-(4-fluorophenyl)-7-[hydroxymethyl(methyl)carbamoyl]quinoxalin-2-yl]pentanoate;tert-butyl 5-[3-(4-fluorophenyl)-7-(methylcarbamoyl)quinoxalin-2-yl]pentanoate;5-[3-(4-fluorophenyl)-7-(methylcarbamoyl)quinoxalin-2-yl]pentanoic acid?
The InChIKey is ZHXYBELITCPAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O4.C25H28FN3O3.C21H20FN3O3/c1-26(2,3)34-23(32)8-6-5-7-21-24(17-9-12-19(27)13-10-17)29-20-14-11-18(15-22(20)28-21)25(33)30(4)16-31;1-25(2,3)32-22(30)8-6-5-7-20-23(16-9-12-18(26)13-10-16)29-19-14-11-17(24(31)27-4)15-21(19)28-20;1-23-21(28)14-8-11-16-18(12-14)24-17(4-2-3-5-19(26)27)20(25-16)13-6-9-15(22)10-7-13/h9-15,31H,5-8,16H2,1-4H3;9-15H,5-8H2,1-4H3,(H,27,31);6-12H,2-5H2,1H3,(H,23,28)(H,26,27).
What are the key properties of tert-butyl 5-[3-(4-fluorophenyl)-7-[hydroxymethyl(methyl)carbamoyl]quinoxalin-2-yl]pentanoate;tert-butyl 5-[3-(4-fluorophenyl)-7-(methylcarbamoyl)quinoxalin-2-yl]pentanoate;5-[3-(4-fluorophenyl)-7-(methylcarbamoyl)quinoxalin-2-yl]pentanoic acid?
tert-butyl 5-[3-(4-fluorophenyl)-7-[hydroxymethyl(methyl)carbamoyl]quinoxalin-2-yl]pentanoate;tert-butyl 5-[3-(4-fluorophenyl)-7-(methylcarbamoyl)quinoxalin-2-yl]pentanoate;5-[3-(4-fluorophenyl)-7-(methylcarbamoyl)quinoxalin-2-yl]pentanoic acid has a molecular weight of 1286.46 g/mol, XLogP of 12.96, 22 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[3-(4-fluorophenyl)-7-[hydroxymethyl(methyl)carbamoyl]quinoxalin-2-yl]pentanoate;tert-butyl 5-[3-(4-fluorophenyl)-7-(methylcarbamoyl)quinoxalin-2-yl]pentanoate;5-[3-(4-fluorophenyl)-7-(methylcarbamoyl)quinoxalin-2-yl]pentanoic acid is sourced from PubChem (CID 162125233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).