(9aS)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide

C18H26FN3O2 — CID 129423824

IUPAC(9aS)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide
SMILESCOc1ccc([C@@H](C)NC(=O)N2CCN3CCCC[C@H]3C2)cc1F
InChIInChI=1S/C18H26FN3O2/c1-13(14-6-7-17(24-2)16(19)11-14)20-18(23)22-10-9-21-8-4-3-5-15(21)12-22/h6-7,11,13,15H,3-5,8-10,12H2,1-2H3,(H,20,23)/t13-,15+/m1/s1
InChIKeyQBYBMEIHVNAGEZ-HIFRSBDPSA-N
MW335.42 g/mol
LogP2.78
Rot. Bonds3

About (9aS)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide

(9aS)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide (PubChem CID 129423824) has the molecular formula C18H26FN3O2 and a molecular weight of 335.42 g/mol. Its IUPAC name is (9aS)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

Compound Name(9aS)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide
PubChem CID129423824
Molecular FormulaC18H26FN3O2
Molecular Weight335.42 g/mol
Exact Mass335.20
IUPAC Name(9aS)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide
SMILESCOc1ccc([C@@H](C)NC(=O)N2CCN3CCCC[C@H]3C2)cc1F
InChIInChI=1S/C18H26FN3O2/c1-13(14-6-7-17(24-2)16(19)11-14)20-18(23)22-10-9-21-8-4-3-5-15(21)12-22/h6-7,11,13,15H,3-5,8-10,12H2,1-2H3,(H,20,23)/t13-,15+/m1/s1
InChIKeyQBYBMEIHVNAGEZ-HIFRSBDPSA-N
XLogP2.78
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (9aS)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide with MolForge

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Related Compounds

1-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperidine-1,4-dicarboxamide
CID 94492379
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methoxy-4-methylpiperidine-1-carboxamide
CID 119034624
1-cyclopentyl-3-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]urea
CID 38163692
1-cyclohexyl-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]urea
CID 47010316
4-benzyl-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,4-diazepane-1-carboxamide
CID 87002643
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]piperidine-2-carboxamide
CID 43709599
(5R)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1,4-thiazepane-4-carboxamide
CID 99794946
(3S)-1-(4-chlorobenzoyl)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 51923958
(2R)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 103794212
N-[1-(1-methylpyrazol-4-yl)ethyl]-3-pyrrolidin-1-ylazepane-1-carboxamide
CID 75375373
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 43709600
(3S)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 81124863

Frequently Asked Questions

What is the IUPAC name of (9aS)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide?
The IUPAC name of (9aS)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide (CID 129423824) is (9aS)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide.
What is the SMILES notation for (9aS)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide?
The canonical SMILES for (9aS)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide is COc1ccc([C@@H](C)NC(=O)N2CCN3CCCC[C@H]3C2)cc1F.
What is the InChIKey of (9aS)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide?
The InChIKey is QBYBMEIHVNAGEZ-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H26FN3O2/c1-13(14-6-7-17(24-2)16(19)11-14)20-18(23)22-10-9-21-8-4-3-5-15(21)12-22/h6-7,11,13,15H,3-5,8-10,12H2,1-2H3,(H,20,23)/t13-,15+/m1/s1.
What are the key properties of (9aS)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide?
(9aS)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide has a molecular weight of 335.42 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 129423824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).