cyclohexane;deuterio(fluoro)methane;methyl 2-bromo-3-phenylquinoxaline-6-carboxylate;methyl 3-phenyl-2-piperidin-1-ylquinoxaline-6-carboxylate

C44H47BrFN5O4 — CID 157249257

IUPACcyclohexane;deuterio(fluoro)methane;methyl 2-bromo-3-phenylquinoxaline-6-carboxylate;methyl 3-phenyl-2-piperidin-1-ylquinoxaline-6-carboxylate
SMILESC1CCCCC1.COC(=O)c1ccc2nc(Br)c(-c3ccccc3)nc2c1.COC(=O)c1ccc2nc(N3CCCCC3)c(-c3ccccc3)nc2c1.[2H]CF
InChIInChI=1S/C21H21N3O2.C16H11BrN2O2.C6H12.CH3F/c1-26-21(25)16-10-11-17-18(14-16)22-19(15-8-4-2-5-9-15)20(23-17)24-12-6-3-7-13-24;1-21-16(20)11-7-8-12-13(9-11)18-14(15(17)19-12)10-5-3-2-4-6-10;1-2-4-6-5-3-1;1-2/h2,4-5,8-11,14H,3,6-7,12-13H2,1H3;2-9H,1H3;1-6H2;1H3/i;;;1D
InChIKeyAWDLQACWUQBFHG-PBJKEDEQSA-N
MW809.80 g/mol
LogP10.85
Rot. Bonds5

About cyclohexane;deuterio(fluoro)methane;methyl 2-bromo-3-phenylquinoxaline-6-carboxylate;methyl 3-phenyl-2-piperidin-1-ylquinoxaline-6-carboxylate

cyclohexane;deuterio(fluoro)methane;methyl 2-bromo-3-phenylquinoxaline-6-carboxylate;methyl 3-phenyl-2-piperidin-1-ylquinoxaline-6-carboxylate (PubChem CID 157249257) has the molecular formula C44H47BrFN5O4 and a molecular weight of 809.80 g/mol. Its IUPAC name is cyclohexane;deuterio(fluoro)methane;methyl 2-bromo-3-phenylquinoxaline-6-carboxylate;methyl 3-phenyl-2-piperidin-1-ylquinoxaline-6-carboxylate.

Molecular Properties

Compound Namecyclohexane;deuterio(fluoro)methane;methyl 2-bromo-3-phenylquinoxaline-6-carboxylate;methyl 3-phenyl-2-piperidin-1-ylquinoxaline-6-carboxylate
PubChem CID157249257
Molecular FormulaC44H47BrFN5O4
Molecular Weight809.80 g/mol
Exact Mass808.29
IUPAC Namecyclohexane;deuterio(fluoro)methane;methyl 2-bromo-3-phenylquinoxaline-6-carboxylate;methyl 3-phenyl-2-piperidin-1-ylquinoxaline-6-carboxylate
SMILESC1CCCCC1.COC(=O)c1ccc2nc(Br)c(-c3ccccc3)nc2c1.COC(=O)c1ccc2nc(N3CCCCC3)c(-c3ccccc3)nc2c1.[2H]CF
InChIInChI=1S/C21H21N3O2.C16H11BrN2O2.C6H12.CH3F/c1-26-21(25)16-10-11-17-18(14-16)22-19(15-8-4-2-5-9-15)20(23-17)24-12-6-3-7-13-24;1-21-16(20)11-7-8-12-13(9-11)18-14(15(17)19-12)10-5-3-2-4-6-10;1-2-4-6-5-3-1;1-2/h2,4-5,8-11,14H,3,6-7,12-13H2,1H3;2-9H,1H3;1-6H2;1H3/i;;;1D
InChIKeyAWDLQACWUQBFHG-PBJKEDEQSA-N
XLogP10.85
TPSA107.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.80
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze cyclohexane;deuterio(fluoro)methane;methyl 2-bromo-3-phenylquinoxaline-6-carboxylate;methyl 3-phenyl-2-piperidin-1-ylquinoxaline-6-carboxylate with MolForge

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Related Compounds

3-(3,4-dihydroquinolin-1(2H)-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 50991018
3-(2-Methylpiperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 50991022
Butyl 2-(4-fluorophenyl)-3-(piperidin-1-yl)quinoxaline-6-carboxylate
CID 50991398
2-(4-Fluorophenyl)-3-(3-(methoxymethyl)piperidin-1-yl)quinoxaline-6-carboxylic acid
CID 50991399
3-(3,3-Dimethylpiperidin-1-yl)-2-(4-fluorophenyl)quinoxaline-6-carboxylic acid
CID 50991401
2-(4-Fluorophenyl)-3-(3-methylpiperidin-1-yl)quinoxaline-6-carboxylic acid
CID 50991402
US10781185, Example 90
CID 50991489
2-(4-fluorophenyl)-3-(methyl(tetrahydro-2H-pyran-4-yl)amino)quinoxaline-6-carboxylic acid
CID 50991492
2-Phenyl-3-(4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)quinoxaline-6-carboxylic Acid
CID 50991863
2-Phenyl-3-(piperidin-1-yl)quinoxaline-6-carboxylic acid
CID 50992107
2-Phenyl-3-(4-(quinolin-2-yl)piperazin-1-yl)quinoxaline-6-carboxylic acid
CID 50992204
3-Phenyl-2-(piperidin-1-yl)quinoxaline-6-carboxylic acid
CID 50992206

Frequently Asked Questions

What is the IUPAC name of cyclohexane;deuterio(fluoro)methane;methyl 2-bromo-3-phenylquinoxaline-6-carboxylate;methyl 3-phenyl-2-piperidin-1-ylquinoxaline-6-carboxylate?
The IUPAC name of cyclohexane;deuterio(fluoro)methane;methyl 2-bromo-3-phenylquinoxaline-6-carboxylate;methyl 3-phenyl-2-piperidin-1-ylquinoxaline-6-carboxylate (CID 157249257) is cyclohexane;deuterio(fluoro)methane;methyl 2-bromo-3-phenylquinoxaline-6-carboxylate;methyl 3-phenyl-2-piperidin-1-ylquinoxaline-6-carboxylate.
What is the SMILES notation for cyclohexane;deuterio(fluoro)methane;methyl 2-bromo-3-phenylquinoxaline-6-carboxylate;methyl 3-phenyl-2-piperidin-1-ylquinoxaline-6-carboxylate?
The canonical SMILES for cyclohexane;deuterio(fluoro)methane;methyl 2-bromo-3-phenylquinoxaline-6-carboxylate;methyl 3-phenyl-2-piperidin-1-ylquinoxaline-6-carboxylate is C1CCCCC1.COC(=O)c1ccc2nc(Br)c(-c3ccccc3)nc2c1.COC(=O)c1ccc2nc(N3CCCCC3)c(-c3ccccc3)nc2c1.[2H]CF.
What is the InChIKey of cyclohexane;deuterio(fluoro)methane;methyl 2-bromo-3-phenylquinoxaline-6-carboxylate;methyl 3-phenyl-2-piperidin-1-ylquinoxaline-6-carboxylate?
The InChIKey is AWDLQACWUQBFHG-PBJKEDEQSA-N. The full InChI is InChI=1S/C21H21N3O2.C16H11BrN2O2.C6H12.CH3F/c1-26-21(25)16-10-11-17-18(14-16)22-19(15-8-4-2-5-9-15)20(23-17)24-12-6-3-7-13-24;1-21-16(20)11-7-8-12-13(9-11)18-14(15(17)19-12)10-5-3-2-4-6-10;1-2-4-6-5-3-1;1-2/h2,4-5,8-11,14H,3,6-7,12-13H2,1H3;2-9H,1H3;1-6H2;1H3/i;;;1D.
What are the key properties of cyclohexane;deuterio(fluoro)methane;methyl 2-bromo-3-phenylquinoxaline-6-carboxylate;methyl 3-phenyl-2-piperidin-1-ylquinoxaline-6-carboxylate?
cyclohexane;deuterio(fluoro)methane;methyl 2-bromo-3-phenylquinoxaline-6-carboxylate;methyl 3-phenyl-2-piperidin-1-ylquinoxaline-6-carboxylate has a molecular weight of 809.80 g/mol, XLogP of 10.85, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;deuterio(fluoro)methane;methyl 2-bromo-3-phenylquinoxaline-6-carboxylate;methyl 3-phenyl-2-piperidin-1-ylquinoxaline-6-carboxylate is sourced from PubChem (CID 157249257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).