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

C15H20FN3O3 — CID 54118542

IUPAC[(7R,9aS)-2-(4-fluoro-2-nitrophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol
SMILESO=[N+]([O-])c1cc(F)ccc1N1CCN2C[C@H](CO)CC[C@H]2C1
InChIInChI=1S/C15H20FN3O3/c16-12-2-4-14(15(7-12)19(21)22)18-6-5-17-8-11(10-20)1-3-13(17)9-18/h2,4,7,11,13,20H,1,3,5-6,8-10H2/t11-,13+/m1/s1
InChIKeyNMALBXWNQSOIAP-YPMHNXCESA-N
MW309.34 g/mol
LogP1.63
Rot. Bonds3

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

[(7R,9aS)-2-(4-fluoro-2-nitrophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol (PubChem CID 54118542) has the molecular formula C15H20FN3O3 and a molecular weight of 309.34 g/mol. Its IUPAC name is [(7R,9aS)-2-(4-fluoro-2-nitrophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol.

Molecular Properties

Compound Name[(7R,9aS)-2-(4-fluoro-2-nitrophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol
PubChem CID54118542
Molecular FormulaC15H20FN3O3
Molecular Weight309.34 g/mol
Exact Mass309.15
IUPAC Name[(7R,9aS)-2-(4-fluoro-2-nitrophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol
SMILESO=[N+]([O-])c1cc(F)ccc1N1CCN2C[C@H](CO)CC[C@H]2C1
InChIInChI=1S/C15H20FN3O3/c16-12-2-4-14(15(7-12)19(21)22)18-6-5-17-8-11(10-20)1-3-13(17)9-18/h2,4,7,11,13,20H,1,3,5-6,8-10H2/t11-,13+/m1/s1
InChIKeyNMALBXWNQSOIAP-YPMHNXCESA-N
XLogP1.63
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(azetidin-3-yl)-4-(4-fluoro-2-nitrophenyl)piperazine
CID 66203741
1-(4-fluoro-2-nitrophenyl)azetidin-3-amine
CID 65249693
[1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methanesulfonamide
CID 56805196
N-[[1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methyl]acetamide
CID 133274957
3-[[1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol
CID 133315363
N-cyclopropyl-1-(4-fluoro-2-nitrophenyl)piperidin-4-amine
CID 133381166
[(3R)-1-(2-nitrophenyl)piperidin-3-yl]methanol
CID 33291102
1-(4-fluoro-2-nitrophenyl)piperazine
CID 2737435
[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-3-yl]methanol
CID 116739630
[(3R)-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol
CID 9311200
[1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]methanesulfonamide
CID 56805189
[1-(4-bromo-5-fluoro-2-nitrophenyl)pyrrolidin-3-yl]methanol
CID 66112465

Frequently Asked Questions

What is the IUPAC name of [(7R,9aS)-2-(4-fluoro-2-nitrophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol?
The IUPAC name of [(7R,9aS)-2-(4-fluoro-2-nitrophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol (CID 54118542) is [(7R,9aS)-2-(4-fluoro-2-nitrophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol.
What is the SMILES notation for [(7R,9aS)-2-(4-fluoro-2-nitrophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol?
The canonical SMILES for [(7R,9aS)-2-(4-fluoro-2-nitrophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol is O=[N+]([O-])c1cc(F)ccc1N1CCN2C[C@H](CO)CC[C@H]2C1.
What is the InChIKey of [(7R,9aS)-2-(4-fluoro-2-nitrophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol?
The InChIKey is NMALBXWNQSOIAP-YPMHNXCESA-N. The full InChI is InChI=1S/C15H20FN3O3/c16-12-2-4-14(15(7-12)19(21)22)18-6-5-17-8-11(10-20)1-3-13(17)9-18/h2,4,7,11,13,20H,1,3,5-6,8-10H2/t11-,13+/m1/s1.
What are the key properties of [(7R,9aS)-2-(4-fluoro-2-nitrophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol?
[(7R,9aS)-2-(4-fluoro-2-nitrophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol has a molecular weight of 309.34 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,9aS)-2-(4-fluoro-2-nitrophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methanol is sourced from PubChem (CID 54118542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).