(4aS,7aR)-4-(2,5-difluorophenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine

C13H16F2N2 — CID 124676052

IUPAC(4aS,7aR)-4-(2,5-difluorophenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
SMILESFc1ccc(F)c(N2CCN[C@@H]3CCC[C@@H]32)c1
InChIInChI=1S/C13H16F2N2/c14-9-4-5-10(15)13(8-9)17-7-6-16-11-2-1-3-12(11)17/h4-5,8,11-12,16H,1-3,6-7H2/t11-,12+/m1/s1
InChIKeySKVSERVTWVFWIX-NEPJUHHUSA-N
MW238.28 g/mol
LogP2.30
Rot. Bonds1

About (4aS,7aR)-4-(2,5-difluorophenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine

(4aS,7aR)-4-(2,5-difluorophenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine (PubChem CID 124676052) has the molecular formula C13H16F2N2 and a molecular weight of 238.28 g/mol. Its IUPAC name is (4aS,7aR)-4-(2,5-difluorophenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine.

Molecular Properties

Compound Name(4aS,7aR)-4-(2,5-difluorophenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
PubChem CID124676052
Molecular FormulaC13H16F2N2
Molecular Weight238.28 g/mol
Exact Mass238.13
IUPAC Name(4aS,7aR)-4-(2,5-difluorophenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
SMILESFc1ccc(F)c(N2CCN[C@@H]3CCC[C@@H]32)c1
InChIInChI=1S/C13H16F2N2/c14-9-4-5-10(15)13(8-9)17-7-6-16-11-2-1-3-12(11)17/h4-5,8,11-12,16H,1-3,6-7H2/t11-,12+/m1/s1
InChIKeySKVSERVTWVFWIX-NEPJUHHUSA-N
XLogP2.30
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aS,7aR)-4-(2,5-difluorophenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine with MolForge

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Related Compounds

4-(4-fluoro-2-methylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
CID 102571307
(4aS,7aS)-4-(3,4-difluorophenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 124676069
(4aS,8aS)-4-(4-fluorophenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
CID 124675903
4-(3-fluoro-2-methylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
CID 102571308
(4aS,7aS)-4-(2,4-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 124676031
(4aS,7aS)-4-(2,5-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 124676035
4-(2,5-dimethylphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
CID 102571301
(4aS,7aS)-4-(2,3-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 124676041
(4aS,8aS)-4-(2-ethoxyphenyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoxaline
CID 124675917
1-[(2,5-difluorophenyl)methyl]-2-pyrrolidin-2-ylpyrrolidine
CID 62275065
4-(4-methoxyphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 102571347
(4aS,7aS)-4-(3,4-dimethylphenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine
CID 124676021

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-4-(2,5-difluorophenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine?
The IUPAC name of (4aS,7aR)-4-(2,5-difluorophenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine (CID 124676052) is (4aS,7aR)-4-(2,5-difluorophenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine.
What is the SMILES notation for (4aS,7aR)-4-(2,5-difluorophenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine?
The canonical SMILES for (4aS,7aR)-4-(2,5-difluorophenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine is Fc1ccc(F)c(N2CCN[C@@H]3CCC[C@@H]32)c1.
What is the InChIKey of (4aS,7aR)-4-(2,5-difluorophenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine?
The InChIKey is SKVSERVTWVFWIX-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H16F2N2/c14-9-4-5-10(15)13(8-9)17-7-6-16-11-2-1-3-12(11)17/h4-5,8,11-12,16H,1-3,6-7H2/t11-,12+/m1/s1.
What are the key properties of (4aS,7aR)-4-(2,5-difluorophenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine?
(4aS,7aR)-4-(2,5-difluorophenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine has a molecular weight of 238.28 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-4-(2,5-difluorophenyl)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazine is sourced from PubChem (CID 124676052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).