N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoroquinoxaline-2-carboxamide

C25H23ClF2N4O4 — CID 154698773

IUPACN-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoroquinoxaline-2-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CCC(NC(=O)c3cnc4cc(F)ccc4n3)(CC1)[C@H](O)C2
InChIInChI=1S/C25H23ClF2N4O4/c26-16-3-2-15(10-17(16)28)36-13-22(34)31-24-5-7-25(8-6-24,21(33)11-24)32-23(35)20-12-29-19-9-14(27)1-4-18(19)30-20/h1-4,9-10,12,21,33H,5-8,11,13H2,(H,31,34)(H,32,35)/t21-,24?,25?/m1/s1
InChIKeyJRBCFYUTBLTMEN-BURHJUHKSA-N
MW516.93 g/mol
LogP3.30
Rot. Bonds6

About N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoroquinoxaline-2-carboxamide

N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoroquinoxaline-2-carboxamide (PubChem CID 154698773) has the molecular formula C25H23ClF2N4O4 and a molecular weight of 516.93 g/mol. Its IUPAC name is N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoroquinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoroquinoxaline-2-carboxamide
PubChem CID154698773
Molecular FormulaC25H23ClF2N4O4
Molecular Weight516.93 g/mol
Exact Mass516.14
IUPAC NameN-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoroquinoxaline-2-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CCC(NC(=O)c3cnc4cc(F)ccc4n3)(CC1)[C@H](O)C2
InChIInChI=1S/C25H23ClF2N4O4/c26-16-3-2-15(10-17(16)28)36-13-22(34)31-24-5-7-25(8-6-24,21(33)11-24)32-23(35)20-12-29-19-9-14(27)1-4-18(19)30-20/h1-4,9-10,12,21,33H,5-8,11,13H2,(H,31,34)(H,32,35)/t21-,24?,25?/m1/s1
InChIKeyJRBCFYUTBLTMEN-BURHJUHKSA-N
XLogP3.30
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.93
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoroquinoxaline-2-carboxamide with MolForge

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Related Compounds

N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-fluorophenoxy)acetamide
CID 142585754
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-methoxypyridine-2-carboxamide
CID 155123595
N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-methylpyridine-3-carboxamide
CID 155123605
N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxamide
CID 155264686
[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid
CID 155254489
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-methylpyridine-2-carboxamide
CID 155123683
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorophenyl)acetamide
CID 142585679
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-cyanopyridine-2-carboxamide
CID 155123573
2-(4-chloro-3-fluorophenoxy)-N-[(1R,2S,4R,5S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 155285831
2-(4-chloro-3-fluorophenoxy)-N-[(2S,5R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585911
2-(4-chloro-3-fluorophenoxy)-N-[(2R,5R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 154699055
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2,5-dimethylpyrazole-3-carboxamide
CID 155123583

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoroquinoxaline-2-carboxamide?
The IUPAC name of N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoroquinoxaline-2-carboxamide (CID 154698773) is N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoroquinoxaline-2-carboxamide.
What is the SMILES notation for N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoroquinoxaline-2-carboxamide?
The canonical SMILES for N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoroquinoxaline-2-carboxamide is O=C(COc1ccc(Cl)c(F)c1)NC12CCC(NC(=O)c3cnc4cc(F)ccc4n3)(CC1)[C@H](O)C2.
What is the InChIKey of N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoroquinoxaline-2-carboxamide?
The InChIKey is JRBCFYUTBLTMEN-BURHJUHKSA-N. The full InChI is InChI=1S/C25H23ClF2N4O4/c26-16-3-2-15(10-17(16)28)36-13-22(34)31-24-5-7-25(8-6-24,21(33)11-24)32-23(35)20-12-29-19-9-14(27)1-4-18(19)30-20/h1-4,9-10,12,21,33H,5-8,11,13H2,(H,31,34)(H,32,35)/t21-,24?,25?/m1/s1.
What are the key properties of N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoroquinoxaline-2-carboxamide?
N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoroquinoxaline-2-carboxamide has a molecular weight of 516.93 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-fluoroquinoxaline-2-carboxamide is sourced from PubChem (CID 154698773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).