(1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]ethanol

C16H23FN2O — CID 79934840

IUPAC(1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]ethanol
SMILESC[C@H](O)c1ccc(N2CCN3CCCCC3C2)c(F)c1
InChIInChI=1S/C16H23FN2O/c1-12(20)13-5-6-16(15(17)10-13)19-9-8-18-7-3-2-4-14(18)11-19/h5-6,10,12,14,20H,2-4,7-9,11H2,1H3/t12-,14?/m0/s1
InChIKeyDGPXYMCDFFZYMU-NBFOIZRFSA-N
MW278.37 g/mol
LogP2.55
Rot. Bonds2

About (1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]ethanol

(1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]ethanol (PubChem CID 79934840) has the molecular formula C16H23FN2O and a molecular weight of 278.37 g/mol. Its IUPAC name is (1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]ethanol
PubChem CID79934840
Molecular FormulaC16H23FN2O
Molecular Weight278.37 g/mol
Exact Mass278.18
IUPAC Name(1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]ethanol
SMILESC[C@H](O)c1ccc(N2CCN3CCCCC3C2)c(F)c1
InChIInChI=1S/C16H23FN2O/c1-12(20)13-5-6-16(15(17)10-13)19-9-8-18-7-3-2-4-14(18)11-19/h5-6,10,12,14,20H,2-4,7-9,11H2,1H3/t12-,14?/m0/s1
InChIKeyDGPXYMCDFFZYMU-NBFOIZRFSA-N
XLogP2.55
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-chlorophenyl]ethanol
CID 79935263
(1S)-1-[3-fluoro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanol
CID 79921453
(1R)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanol
CID 79934675
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CID 63369044
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorobenzonitrile
CID 78955458
[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-fluorophenyl]methanol
CID 79943710
1-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperidin-4-ol
CID 43506027
1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanol
CID 43505896
1-[4-(3,4-dimethylpyrrolidin-1-yl)-3-fluorophenyl]ethanol
CID 79188918
(1S)-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanol
CID 78939132
1-(2-fluoro-4-methylphenyl)-3-pyrrolidin-1-ylpyrrolidine
CID 78021133
1-[1-[2-fluoro-4-(1-hydroxyethyl)phenyl]piperidin-4-yl]ethanol
CID 106836510

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]ethanol?
The IUPAC name of (1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]ethanol (CID 79934840) is (1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]ethanol.
What is the SMILES notation for (1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]ethanol?
The canonical SMILES for (1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]ethanol is C[C@H](O)c1ccc(N2CCN3CCCCC3C2)c(F)c1.
What is the InChIKey of (1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]ethanol?
The InChIKey is DGPXYMCDFFZYMU-NBFOIZRFSA-N. The full InChI is InChI=1S/C16H23FN2O/c1-12(20)13-5-6-16(15(17)10-13)19-9-8-18-7-3-2-4-14(18)11-19/h5-6,10,12,14,20H,2-4,7-9,11H2,1H3/t12-,14?/m0/s1.
What are the key properties of (1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]ethanol?
(1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]ethanol has a molecular weight of 278.37 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]ethanol is sourced from PubChem (CID 79934840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).