deuterio(fluoro)methane;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-morpholin-4-yl-2-phenylquinoxaline-6-carboxylate;oxane

C42H43BrFN5O6 — CID 157055734

IUPACdeuterio(fluoro)methane;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-morpholin-4-yl-2-phenylquinoxaline-6-carboxylate;oxane
SMILESC1CCOCC1.COC(=O)c1ccc2nc(-c3ccccc3)c(Br)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCOCC3)nc2c1.[2H]CF
InChIInChI=1S/C20H19N3O3.C16H11BrN2O2.C5H10O.CH3F/c1-25-20(24)15-7-8-16-17(13-15)22-19(23-9-11-26-12-10-23)18(21-16)14-5-3-2-4-6-14;1-21-16(20)11-7-8-12-13(9-11)19-15(17)14(18-12)10-5-3-2-4-6-10;1-2-4-6-5-3-1;1-2/h2-8,13H,9-12H2,1H3;2-9H,1H3;1-5H2;1H3/i;;;1D
InChIKeyAASRMABYECKWED-PBJKEDEQSA-N
MW813.74 g/mol
LogP8.54
Rot. Bonds5

About deuterio(fluoro)methane;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-morpholin-4-yl-2-phenylquinoxaline-6-carboxylate;oxane

deuterio(fluoro)methane;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-morpholin-4-yl-2-phenylquinoxaline-6-carboxylate;oxane (PubChem CID 157055734) has the molecular formula C42H43BrFN5O6 and a molecular weight of 813.74 g/mol. Its IUPAC name is deuterio(fluoro)methane;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-morpholin-4-yl-2-phenylquinoxaline-6-carboxylate;oxane.

Molecular Properties

Compound Namedeuterio(fluoro)methane;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-morpholin-4-yl-2-phenylquinoxaline-6-carboxylate;oxane
PubChem CID157055734
Molecular FormulaC42H43BrFN5O6
Molecular Weight813.74 g/mol
Exact Mass812.24
IUPAC Namedeuterio(fluoro)methane;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-morpholin-4-yl-2-phenylquinoxaline-6-carboxylate;oxane
SMILESC1CCOCC1.COC(=O)c1ccc2nc(-c3ccccc3)c(Br)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCOCC3)nc2c1.[2H]CF
InChIInChI=1S/C20H19N3O3.C16H11BrN2O2.C5H10O.CH3F/c1-25-20(24)15-7-8-16-17(13-15)22-19(23-9-11-26-12-10-23)18(21-16)14-5-3-2-4-6-14;1-21-16(20)11-7-8-12-13(9-11)19-15(17)14(18-12)10-5-3-2-4-6-10;1-2-4-6-5-3-1;1-2/h2-8,13H,9-12H2,1H3;2-9H,1H3;1-5H2;1H3/i;;;1D
InChIKeyAASRMABYECKWED-PBJKEDEQSA-N
XLogP8.54
TPSA125.86 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.74
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

3-(3-Methylmorpholino)-2-phenylquinoxaline-6-carboxylic acid
CID 50991206
Butyl 2-(4-fluorophenyl)-3-(piperidin-1-yl)quinoxaline-6-carboxylate
CID 50991398
3-Morpholino-2-phenylquinoxaline-6-carboxylic acid
CID 50992023
2-Phenyl-3-(4-(quinolin-2-yl)piperazin-1-yl)quinoxaline-6-carboxylic acid
CID 50992204
US10781185, Example 100
CID 67041645
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
Ethyl 2,3-bis(4-phenylpiperidin-1-yl)quinoxaline-6-carboxylate
CID 67041967
Methyl 2-phenyl-3-(4-(phenylamino)piperidin-1-yl)quinoxaline-6-carboxylate
CID 67041984
Methyl 2-phenyl-3-(4-phenylpiperazin-1-yl)quinoxaline-6-carboxylate
CID 67042024
2-(4-Fluorophenyl)-3-[6-[(morpholin-4-yl)carbonyl]-1,2,3,4-tetrahydroquinolin-1-yl]quinoxaline-6-carboxylic acid
CID 57520190
(S)-2-(4-fluorophenyl)-3-(3-methylmorpholino)quinoxaline-6-carboxylic acid
CID 60172237
(S)-methyl 2-(4-fluorophenyl)-3-(3-methylmorpholino)quinoxaline-6-carboxylate
CID 60171354

Frequently Asked Questions

What is the IUPAC name of deuterio(fluoro)methane;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-morpholin-4-yl-2-phenylquinoxaline-6-carboxylate;oxane?
The IUPAC name of deuterio(fluoro)methane;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-morpholin-4-yl-2-phenylquinoxaline-6-carboxylate;oxane (CID 157055734) is deuterio(fluoro)methane;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-morpholin-4-yl-2-phenylquinoxaline-6-carboxylate;oxane.
What is the SMILES notation for deuterio(fluoro)methane;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-morpholin-4-yl-2-phenylquinoxaline-6-carboxylate;oxane?
The canonical SMILES for deuterio(fluoro)methane;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-morpholin-4-yl-2-phenylquinoxaline-6-carboxylate;oxane is C1CCOCC1.COC(=O)c1ccc2nc(-c3ccccc3)c(Br)nc2c1.COC(=O)c1ccc2nc(-c3ccccc3)c(N3CCOCC3)nc2c1.[2H]CF.
What is the InChIKey of deuterio(fluoro)methane;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-morpholin-4-yl-2-phenylquinoxaline-6-carboxylate;oxane?
The InChIKey is AASRMABYECKWED-PBJKEDEQSA-N. The full InChI is InChI=1S/C20H19N3O3.C16H11BrN2O2.C5H10O.CH3F/c1-25-20(24)15-7-8-16-17(13-15)22-19(23-9-11-26-12-10-23)18(21-16)14-5-3-2-4-6-14;1-21-16(20)11-7-8-12-13(9-11)19-15(17)14(18-12)10-5-3-2-4-6-10;1-2-4-6-5-3-1;1-2/h2-8,13H,9-12H2,1H3;2-9H,1H3;1-5H2;1H3/i;;;1D.
What are the key properties of deuterio(fluoro)methane;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-morpholin-4-yl-2-phenylquinoxaline-6-carboxylate;oxane?
deuterio(fluoro)methane;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-morpholin-4-yl-2-phenylquinoxaline-6-carboxylate;oxane has a molecular weight of 813.74 g/mol, XLogP of 8.54, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio(fluoro)methane;methyl 3-bromo-2-phenylquinoxaline-6-carboxylate;methyl 3-morpholin-4-yl-2-phenylquinoxaline-6-carboxylate;oxane is sourced from PubChem (CID 157055734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).