2-tert-butyl-4-[6-[[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]quinoxalin-2-yl]piperazine-1-carboxylic acid

C29H35FN6O5 — CID 90319571

IUPAC2-tert-butyl-4-[6-[[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]quinoxalin-2-yl]piperazine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(F)cc1NC(=O)c1ccc2nc(N3CCN(C(=O)O)C(C(C)(C)C)C3)cnc2c1
InChIInChI=1S/C29H35FN6O5/c1-28(2,3)23-16-35(11-12-36(23)27(39)40)24-15-31-21-13-17(7-9-19(21)32-24)25(37)33-22-14-18(30)8-10-20(22)34-26(38)41-29(4,5)6/h7-10,13-15,23H,11-12,16H2,1-6H3,(H,33,37)(H,34,38)(H,39,40)
InChIKeyRFNOXYXZICBVHS-UHFFFAOYSA-N
MW566.63 g/mol
LogP5.58
Rot. Bonds4

About 2-tert-butyl-4-[6-[[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]quinoxalin-2-yl]piperazine-1-carboxylic acid

2-tert-butyl-4-[6-[[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]quinoxalin-2-yl]piperazine-1-carboxylic acid (PubChem CID 90319571) has the molecular formula C29H35FN6O5 and a molecular weight of 566.63 g/mol. Its IUPAC name is 2-tert-butyl-4-[6-[[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]quinoxalin-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[6-[[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]quinoxalin-2-yl]piperazine-1-carboxylic acid
PubChem CID90319571
Molecular FormulaC29H35FN6O5
Molecular Weight566.63 g/mol
Exact Mass566.27
IUPAC Name2-tert-butyl-4-[6-[[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]quinoxalin-2-yl]piperazine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(F)cc1NC(=O)c1ccc2nc(N3CCN(C(=O)O)C(C(C)(C)C)C3)cnc2c1
InChIInChI=1S/C29H35FN6O5/c1-28(2,3)23-16-35(11-12-36(23)27(39)40)24-15-31-21-13-17(7-9-19(21)32-24)25(37)33-22-14-18(30)8-10-20(22)34-26(38)41-29(4,5)6/h7-10,13-15,23H,11-12,16H2,1-6H3,(H,33,37)(H,34,38)(H,39,40)
InChIKeyRFNOXYXZICBVHS-UHFFFAOYSA-N
XLogP5.58
TPSA136.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.63
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

8-[1-(3,5-difluoroanilino)ethyl]-N-[2-(dimethylamino)ethyl]-2-morpholin-4-ylquinoxaline-6-carboxamide
CID 129029978
8-[(1R)-1-(3,5-difluoroanilino)ethyl]-N-[2-(dimethylamino)ethyl]-2-morpholin-4-ylquinoxaline-6-carboxamide
CID 129029979
8-[1-(3-fluoroanilino)ethyl]-N-[2-(methylamino)ethyl]-2-morpholin-4-ylquinoxaline-6-carboxamide
CID 129030093
N-[2-(dimethylamino)ethyl]-8-[(3-fluoro-2-methylanilino)methyl]-2-morpholin-4-ylquinoxaline-6-carboxamide
CID 129030181
N-(6-methyl-2-pyridinyl)-6-quinoxalinecarboxamide
CID 829895
[8-[1-(3,5-difluorophenyl)pyrrolidin-2-yl]-2-morpholin-4-ylquinoxalin-6-yl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone
CID 145960355
8-[(1S)-1-(3-fluoroanilino)ethyl]-N-(2-hydroxyethyl)-2-morpholin-4-ylquinoxaline-6-carboxamide
CID 129029965
8-[(1R)-1-(3-fluoroanilino)ethyl]-N-(2-hydroxyethyl)-2-morpholin-4-ylquinoxaline-6-carboxamide
CID 129029966
8-[(1S)-1-(3,5-difluoroanilino)ethyl]-N-[2-(dimethylamino)ethyl]-2-morpholin-4-ylquinoxaline-6-carboxamide
CID 129030078
[3-[6-(Dimethylamino)-3-pyridinyl]quinoxalin-6-yl]-piperidin-1-ylmethanone
CID 135300407
[3-[6-(Methylamino)-3-pyridinyl]quinoxalin-6-yl]-piperidin-1-ylmethanone
CID 135300439
[3-(6-Amino-3-pyridinyl)quinoxalin-6-yl]-piperidin-1-ylmethanone
CID 146476165

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[6-[[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]quinoxalin-2-yl]piperazine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[6-[[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]quinoxalin-2-yl]piperazine-1-carboxylic acid (CID 90319571) is 2-tert-butyl-4-[6-[[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]quinoxalin-2-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[6-[[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]quinoxalin-2-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[6-[[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]quinoxalin-2-yl]piperazine-1-carboxylic acid is CC(C)(C)OC(=O)Nc1ccc(F)cc1NC(=O)c1ccc2nc(N3CCN(C(=O)O)C(C(C)(C)C)C3)cnc2c1.
What is the InChIKey of 2-tert-butyl-4-[6-[[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]quinoxalin-2-yl]piperazine-1-carboxylic acid?
The InChIKey is RFNOXYXZICBVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN6O5/c1-28(2,3)23-16-35(11-12-36(23)27(39)40)24-15-31-21-13-17(7-9-19(21)32-24)25(37)33-22-14-18(30)8-10-20(22)34-26(38)41-29(4,5)6/h7-10,13-15,23H,11-12,16H2,1-6H3,(H,33,37)(H,34,38)(H,39,40).
What are the key properties of 2-tert-butyl-4-[6-[[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]quinoxalin-2-yl]piperazine-1-carboxylic acid?
2-tert-butyl-4-[6-[[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]quinoxalin-2-yl]piperazine-1-carboxylic acid has a molecular weight of 566.63 g/mol, XLogP of 5.58, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[6-[[5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]quinoxalin-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 90319571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).