(4aS,8aS)-4-(4-fluorophenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline

C14H19FN2 — CID 124675903

IUPAC(4aS,8aS)-4-(4-fluorophenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
SMILESFc1ccc(N2CCN[C@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C14H19FN2/c15-11-5-7-12(8-6-11)17-10-9-16-13-3-1-2-4-14(13)17/h5-8,13-14,16H,1-4,9-10H2/t13-,14-/m0/s1
InChIKeyBRBMKSIZGUKRRE-KBPBESRZSA-N
MW234.32 g/mol
LogP2.55
Rot. Bonds1

About (4aS,8aS)-4-(4-fluorophenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline

(4aS,8aS)-4-(4-fluorophenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline (PubChem CID 124675903) has the molecular formula C14H19FN2 and a molecular weight of 234.32 g/mol. Its IUPAC name is (4aS,8aS)-4-(4-fluorophenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline.

Molecular Properties

Compound Name(4aS,8aS)-4-(4-fluorophenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
PubChem CID124675903
Molecular FormulaC14H19FN2
Molecular Weight234.32 g/mol
Exact Mass234.15
IUPAC Name(4aS,8aS)-4-(4-fluorophenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
SMILESFc1ccc(N2CCN[C@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C14H19FN2/c15-11-5-7-12(8-6-11)17-10-9-16-13-3-1-2-4-14(13)17/h5-8,13-14,16H,1-4,9-10H2/t13-,14-/m0/s1
InChIKeyBRBMKSIZGUKRRE-KBPBESRZSA-N
XLogP2.55
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aS,8aS)-4-(4-fluorophenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline with MolForge

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Related Compounds

(4aS,8aR)-4-(4-methoxyphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
CID 124675892
(4aS,7aS)-4-(3,4-difluorophenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 124676069
4-(4-methoxyphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 102571347
(4aS,8aS)-4-(3,4-dimethylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
CID 124675905
4-(4-fluoro-2-methylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
CID 102571307
(4aS,7aR)-4-(2,5-difluorophenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 124676052
(4aS,7aS)-4-(3,4-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 124676021
4-(3-fluoro-2-methylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
CID 102571308
ethane;4-(3-fluorophenyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine
CID 171540537
4-(2-pyrrolidin-2-ylpyrrolidin-1-yl)pyridine
CID 62274954
(3aS,7aS)-4-(5-fluoro-3-pyridinyl)-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine
CID 66757969
4-(2,5-dimethylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
CID 102571301

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-4-(4-fluorophenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline?
The IUPAC name of (4aS,8aS)-4-(4-fluorophenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline (CID 124675903) is (4aS,8aS)-4-(4-fluorophenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline.
What is the SMILES notation for (4aS,8aS)-4-(4-fluorophenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline?
The canonical SMILES for (4aS,8aS)-4-(4-fluorophenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline is Fc1ccc(N2CCN[C@H]3CCCC[C@@H]32)cc1.
What is the InChIKey of (4aS,8aS)-4-(4-fluorophenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline?
The InChIKey is BRBMKSIZGUKRRE-KBPBESRZSA-N. The full InChI is InChI=1S/C14H19FN2/c15-11-5-7-12(8-6-11)17-10-9-16-13-3-1-2-4-14(13)17/h5-8,13-14,16H,1-4,9-10H2/t13-,14-/m0/s1.
What are the key properties of (4aS,8aS)-4-(4-fluorophenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline?
(4aS,8aS)-4-(4-fluorophenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline has a molecular weight of 234.32 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-4-(4-fluorophenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline is sourced from PubChem (CID 124675903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).