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

C17H25FN2O — CID 79921453

IUPAC(1S)-1-[3-fluoro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanol
SMILESCC1CN2CCCCC2CN1c1ccc([C@H](C)O)cc1F
InChIInChI=1S/C17H25FN2O/c1-12-10-19-8-4-3-5-15(19)11-20(12)17-7-6-14(13(2)21)9-16(17)18/h6-7,9,12-13,15,21H,3-5,8,10-11H2,1-2H3/t12?,13-,15?/m0/s1
InChIKeyPJMAYGUJGJHMGB-OWYJLGKBSA-N
MW292.40 g/mol
LogP2.94
Rot. Bonds2

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

(1S)-1-[3-fluoro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanol (PubChem CID 79921453) has the molecular formula C17H25FN2O and a molecular weight of 292.40 g/mol. Its IUPAC name is (1S)-1-[3-fluoro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[3-fluoro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanol
PubChem CID79921453
Molecular FormulaC17H25FN2O
Molecular Weight292.40 g/mol
Exact Mass292.20
IUPAC Name(1S)-1-[3-fluoro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanol
SMILESCC1CN2CCCCC2CN1c1ccc([C@H](C)O)cc1F
InChIInChI=1S/C17H25FN2O/c1-12-10-19-8-4-3-5-15(19)11-20(12)17-7-6-14(13(2)21)9-16(17)18/h6-7,9,12-13,15,21H,3-5,8,10-11H2,1-2H3/t12?,13-,15?/m0/s1
InChIKeyPJMAYGUJGJHMGB-OWYJLGKBSA-N
XLogP2.94
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.94
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-fluorophenyl]ethanol
CID 79934840
3-fluoro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzenecarbothioamide
CID 79921407
1-[2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanol
CID 79931487
(1S)-1-[3-fluoro-4-[2-(hydroxymethyl)piperidin-1-yl]phenyl]ethanol
CID 78939949
3-methyl-2-(2,3,5-trifluorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79925682
1-[4-(2,5-dimethylmorpholin-4-yl)-3-fluorophenyl]ethanol
CID 43544807
1-[2-fluoro-4-[(1R)-1-hydroxyethyl]phenyl]piperidine-2-carboxamide
CID 63371325
2-(2-fluoro-5-methylphenyl)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79931457
(1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-chlorophenyl]ethanol
CID 79935263
3-methyl-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid
CID 79918833
4-bromo-5-fluoro-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)aniline
CID 116736108
1-[4-(3,4-dimethylpyrrolidin-1-yl)-3-fluorophenyl]ethanol
CID 79188918

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-fluoro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanol?
The IUPAC name of (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) is (1S)-1-[3-fluoro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanol.
What is the SMILES notation for (1S)-1-[3-fluoro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanol?
The canonical SMILES for (1S)-1-[3-fluoro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanol is CC1CN2CCCCC2CN1c1ccc([C@H](C)O)cc1F.
What is the InChIKey of (1S)-1-[3-fluoro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanol?
The InChIKey is PJMAYGUJGJHMGB-OWYJLGKBSA-N. The full InChI is InChI=1S/C17H25FN2O/c1-12-10-19-8-4-3-5-15(19)11-20(12)17-7-6-14(13(2)21)9-16(17)18/h6-7,9,12-13,15,21H,3-5,8,10-11H2,1-2H3/t12?,13-,15?/m0/s1.
What are the key properties of (1S)-1-[3-fluoro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanol?
(1S)-1-[3-fluoro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanol has a molecular weight of 292.40 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-fluoro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanol is sourced from PubChem (CID 79921453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).