4-[4-[(6R,9aS)-2-(4-fluoro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]butanamide

C27H36FN3O3 — CID 58588944

IUPAC4-[4-[(6R,9aS)-2-(4-fluoro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]butanamide
SMILESCOc1cc(N2CCN3[C@@H](CCC[C@@H]3c3ccc(OCCCC(N)=O)c(C)c3C)C2)ccc1F
InChIInChI=1S/C27H36FN3O3/c1-18-19(2)25(34-15-5-8-27(29)32)12-10-22(18)24-7-4-6-21-17-30(13-14-31(21)24)20-9-11-23(28)26(16-20)33-3/h9-12,16,21,24H,4-8,13-15,17H2,1-3H3,(H2,29,32)/t21-,24+/m0/s1
InChIKeyZDTBFLWFMLSWQH-XUZZJYLKSA-N
MW469.60 g/mol
LogP4.51
Rot. Bonds8

About 4-[4-[(6R,9aS)-2-(4-fluoro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]butanamide

4-[4-[(6R,9aS)-2-(4-fluoro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]butanamide (PubChem CID 58588944) has the molecular formula C27H36FN3O3 and a molecular weight of 469.60 g/mol. Its IUPAC name is 4-[4-[(6R,9aS)-2-(4-fluoro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]butanamide.

Molecular Properties

Compound Name4-[4-[(6R,9aS)-2-(4-fluoro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]butanamide
PubChem CID58588944
Molecular FormulaC27H36FN3O3
Molecular Weight469.60 g/mol
Exact Mass469.27
IUPAC Name4-[4-[(6R,9aS)-2-(4-fluoro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]butanamide
SMILESCOc1cc(N2CCN3[C@@H](CCC[C@@H]3c3ccc(OCCCC(N)=O)c(C)c3C)C2)ccc1F
InChIInChI=1S/C27H36FN3O3/c1-18-19(2)25(34-15-5-8-27(29)32)12-10-22(18)24-7-4-6-21-17-30(13-14-31(21)24)20-9-11-23(28)26(16-20)33-3/h9-12,16,21,24H,4-8,13-15,17H2,1-3H3,(H2,29,32)/t21-,24+/m0/s1
InChIKeyZDTBFLWFMLSWQH-XUZZJYLKSA-N
XLogP4.51
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[4-[(6R,9aS)-2-(4-fluoro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(6R,9aS)-2-(4-fluoro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]butanamide?
The IUPAC name of 4-[4-[(6R,9aS)-2-(4-fluoro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]butanamide (CID 58588944) is 4-[4-[(6R,9aS)-2-(4-fluoro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]butanamide.
What is the SMILES notation for 4-[4-[(6R,9aS)-2-(4-fluoro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]butanamide?
The canonical SMILES for 4-[4-[(6R,9aS)-2-(4-fluoro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]butanamide is COc1cc(N2CCN3[C@@H](CCC[C@@H]3c3ccc(OCCCC(N)=O)c(C)c3C)C2)ccc1F.
What is the InChIKey of 4-[4-[(6R,9aS)-2-(4-fluoro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]butanamide?
The InChIKey is ZDTBFLWFMLSWQH-XUZZJYLKSA-N. The full InChI is InChI=1S/C27H36FN3O3/c1-18-19(2)25(34-15-5-8-27(29)32)12-10-22(18)24-7-4-6-21-17-30(13-14-31(21)24)20-9-11-23(28)26(16-20)33-3/h9-12,16,21,24H,4-8,13-15,17H2,1-3H3,(H2,29,32)/t21-,24+/m0/s1.
What are the key properties of 4-[4-[(6R,9aS)-2-(4-fluoro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]butanamide?
4-[4-[(6R,9aS)-2-(4-fluoro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]butanamide has a molecular weight of 469.60 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(6R,9aS)-2-(4-fluoro-3-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]butanamide is sourced from PubChem (CID 58588944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).