sodium;deuterio(fluoro)methane;methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylate;bis(2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylic acid);propan-2-amine;hydroxide

C77H85BrFN12NaO10 — CID 157330430

IUPACsodium;deuterio(fluoro)methane;methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylate;bis(2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylic acid);propan-2-amine;hydroxide
SMILESC.CC(C)N.CC(C)Nc1nc2cc(C(=O)O)ccc2nc1-c1ccccc1.CC(C)Nc1nc2cc(C(=O)O)ccc2nc1-c1ccccc1.CO.COC(=O)c1ccc2nc(-c3ccccc3)c(Br)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(NC(C)C)nc2c1.[2H]CF.[Na+].[OH-]
InChIInChI=1S/C19H19N3O2.2C18H17N3O2.C16H11BrN2O2.C3H9N.CH3F.CH4O.CH4.Na.H2O/c1-12(2)20-18-17(13-7-5-4-6-8-13)21-15-10-9-14(19(23)24-3)11-16(15)22-18;2*1-11(2)19-17-16(12-6-4-3-5-7-12)20-14-9-8-13(18(22)23)10-15(14)21-17;1-21-16(20)11-7-8-12-13(9-11)19-15(17)14(18-12)10-5-3-2-4-6-10;1-3(2)4;2*1-2;;;/h4-12H,1-3H3,(H,20,22);2*3-11H,1-2H3,(H,19,21)(H,22,23);2-9H,1H3;3H,4H2,1-2H3;1H3;2H,1H3;1H4;;1H2/q;;;;;;;;+1;/p-1/i;;;;;1D;;;;
InChIKeyBFFJUCDAMFNOME-GOOKBYQXSA-M
MW1461.50 g/mol
LogP13.39
Rot. Bonds14

About sodium;deuterio(fluoro)methane;methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylate;bis(2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylic acid);propan-2-amine;hydroxide

sodium;deuterio(fluoro)methane;methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylate;bis(2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylic acid);propan-2-amine;hydroxide (PubChem CID 157330430) has the molecular formula C77H85BrFN12NaO10 and a molecular weight of 1461.50 g/mol. Its IUPAC name is sodium;deuterio(fluoro)methane;methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylate;bis(2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylic acid);propan-2-amine;hydroxide.

Molecular Properties

Compound Namesodium;deuterio(fluoro)methane;methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylate;bis(2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylic acid);propan-2-amine;hydroxide
PubChem CID157330430
Molecular FormulaC77H85BrFN12NaO10
Molecular Weight1461.50 g/mol
Exact Mass1459.56
IUPAC Namesodium;deuterio(fluoro)methane;methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylate;bis(2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylic acid);propan-2-amine;hydroxide
SMILESC.CC(C)N.CC(C)Nc1nc2cc(C(=O)O)ccc2nc1-c1ccccc1.CC(C)Nc1nc2cc(C(=O)O)ccc2nc1-c1ccccc1.CO.COC(=O)c1ccc2nc(-c3ccccc3)c(Br)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(NC(C)C)nc2c1.[2H]CF.[Na+].[OH-]
InChIInChI=1S/C19H19N3O2.2C18H17N3O2.C16H11BrN2O2.C3H9N.CH3F.CH4O.CH4.Na.H2O/c1-12(2)20-18-17(13-7-5-4-6-8-13)21-15-10-9-14(19(23)24-3)11-16(15)22-18;2*1-11(2)19-17-16(12-6-4-3-5-7-12)20-14-9-8-13(18(22)23)10-15(14)21-17;1-21-16(20)11-7-8-12-13(9-11)19-15(17)14(18-12)10-5-3-2-4-6-10;1-3(2)4;2*1-2;;;/h4-12H,1-3H3,(H,20,22);2*3-11H,1-2H3,(H,19,21)(H,22,23);2-9H,1H3;3H,4H2,1-2H3;1H3;2H,1H3;1H4;;1H2/q;;;;;;;;+1;/p-1/i;;;;;1D;;;;
InChIKeyBFFJUCDAMFNOME-GOOKBYQXSA-M
XLogP13.39
TPSA342.66 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001461.50
LogP ≤ 513.39
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Analyze sodium;deuterio(fluoro)methane;methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylate;bis(2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylic acid);propan-2-amine;hydroxide with MolForge

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Related Compounds

2-(4-Fluorophenyl)-3-(methyl(piperidin-4-yl)amino)quinoxaline-6-carboxylic acid
CID 50991568
Methyl 1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene-6-carboxylate
CID 162657114
Methyl 2-phenyl-3-(4-(phenylamino)piperidin-1-yl)quinoxaline-6-carboxylate
CID 67041984
1,3,10,12-Tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4(9),5,7,10,15,17,19-octaene-6-carboxylic acid
CID 162656235
2-(4-Fluorophenyl)-3-[methyl-[4-(methylamino)cyclohexyl]amino]quinoxaline-6-carboxylic acid
CID 70664631
2-(4-fluorophenyl)-3-[(2S)-2-methylpiperazin-1-yl]quinoxaline-6-carboxylic acid
CID 70665158
2-(4-Fluorophenyl)-3-(2-methylpiperazin-1-yl)quinoxaline-6-carboxylic acid
CID 68294232
Methyl 2-(4-fluorophenyl)-3-(2-phenylethylamino)quinoxaline-6-carboxylate
CID 68294372
Methyl 2-(4-fluorophenyl)-3-[(4-methylcyclohexyl)amino]quinoxaline-6-carboxylate
CID 68352951
Methyl 2-(4-fluorophenyl)-3-(2-methylpiperazin-1-yl)quinoxaline-6-carboxylate
CID 70654255
(S)-methyl 2-(4-fluorophenyl)-3-(2-methylpiperazin-1-yl)quinoxaline-6-carboxylate
CID 70654256
Methyl 2-(4-fluorophenyl)-3-(methyl(piperidin-4-yl)amino)quinoxaline-6-carboxylate
CID 70664661

Frequently Asked Questions

What is the IUPAC name of sodium;deuterio(fluoro)methane;methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylate;bis(2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylic acid);propan-2-amine;hydroxide?
The IUPAC name of sodium;deuterio(fluoro)methane;methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylate;bis(2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylic acid);propan-2-amine;hydroxide (CID 157330430) is sodium;deuterio(fluoro)methane;methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylate;bis(2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylic acid);propan-2-amine;hydroxide.
What is the SMILES notation for sodium;deuterio(fluoro)methane;methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylate;bis(2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylic acid);propan-2-amine;hydroxide?
The canonical SMILES for sodium;deuterio(fluoro)methane;methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylate;bis(2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylic acid);propan-2-amine;hydroxide is C.CC(C)N.CC(C)Nc1nc2cc(C(=O)O)ccc2nc1-c1ccccc1.CC(C)Nc1nc2cc(C(=O)O)ccc2nc1-c1ccccc1.CO.COC(=O)c1ccc2nc(-c3ccccc3)c(Br)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(NC(C)C)nc2c1.[2H]CF.[Na+].[OH-].
What is the InChIKey of sodium;deuterio(fluoro)methane;methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylate;bis(2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylic acid);propan-2-amine;hydroxide?
The InChIKey is BFFJUCDAMFNOME-GOOKBYQXSA-M. The full InChI is InChI=1S/C19H19N3O2.2C18H17N3O2.C16H11BrN2O2.C3H9N.CH3F.CH4O.CH4.Na.H2O/c1-12(2)20-18-17(13-7-5-4-6-8-13)21-15-10-9-14(19(23)24-3)11-16(15)22-18;2*1-11(2)19-17-16(12-6-4-3-5-7-12)20-14-9-8-13(18(22)23)10-15(14)21-17;1-21-16(20)11-7-8-12-13(9-11)19-15(17)14(18-12)10-5-3-2-4-6-10;1-3(2)4;2*1-2;;;/h4-12H,1-3H3,(H,20,22);2*3-11H,1-2H3,(H,19,21)(H,22,23);2-9H,1H3;3H,4H2,1-2H3;1H3;2H,1H3;1H4;;1H2/q;;;;;;;;+1;/p-1/i;;;;;1D;;;;.
What are the key properties of sodium;deuterio(fluoro)methane;methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylate;bis(2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylic acid);propan-2-amine;hydroxide?
sodium;deuterio(fluoro)methane;methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylate;bis(2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylic acid);propan-2-amine;hydroxide has a molecular weight of 1461.50 g/mol, XLogP of 13.39, 14 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;deuterio(fluoro)methane;methane;methanol;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylate;bis(2-phenyl-3-(propan-2-ylamino)quinoxaline-6-carboxylic acid);propan-2-amine;hydroxide is sourced from PubChem (CID 157330430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).