3-[7-[[3-(3-azabicyclo[3.2.2]nonan-3-ylmethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-5-fluoro-1,2-benzoxazole

C31H39FN4O2 — CID 22491378

IUPAC3-[7-[[3-(3-azabicyclo[3.2.2]nonan-3-ylmethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-5-fluoro-1,2-benzoxazole
SMILESFc1ccc2onc(N3CCN4CC(COc5cccc(CN6CC7CCC(CC7)C6)c5)CCC4C3)c2c1
InChIInChI=1S/C31H39FN4O2/c32-26-9-11-30-29(15-26)31(33-38-30)36-13-12-35-19-25(8-10-27(35)20-36)21-37-28-3-1-2-24(14-28)18-34-16-22-4-5-23(17-34)7-6-22/h1-3,9,11,14-15,22-23,25,27H,4-8,10,12-13,16-21H2
InChIKeyXRRDFPAZNVFJKD-UHFFFAOYSA-N
MW518.68 g/mol
LogP5.57
Rot. Bonds6

About 3-[7-[[3-(3-azabicyclo[3.2.2]nonan-3-ylmethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-5-fluoro-1,2-benzoxazole

3-[7-[[3-(3-azabicyclo[3.2.2]nonan-3-ylmethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-5-fluoro-1,2-benzoxazole (PubChem CID 22491378) has the molecular formula C31H39FN4O2 and a molecular weight of 518.68 g/mol. Its IUPAC name is 3-[7-[[3-(3-azabicyclo[3.2.2]nonan-3-ylmethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-5-fluoro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[7-[[3-(3-azabicyclo[3.2.2]nonan-3-ylmethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-5-fluoro-1,2-benzoxazole
PubChem CID22491378
Molecular FormulaC31H39FN4O2
Molecular Weight518.68 g/mol
Exact Mass518.31
IUPAC Name3-[7-[[3-(3-azabicyclo[3.2.2]nonan-3-ylmethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-5-fluoro-1,2-benzoxazole
SMILESFc1ccc2onc(N3CCN4CC(COc5cccc(CN6CC7CCC(CC7)C6)c5)CCC4C3)c2c1
InChIInChI=1S/C31H39FN4O2/c32-26-9-11-30-29(15-26)31(33-38-30)36-13-12-35-19-25(8-10-27(35)20-36)21-37-28-3-1-2-24(14-28)18-34-16-22-4-5-23(17-34)7-6-22/h1-3,9,11,14-15,22-23,25,27H,4-8,10,12-13,16-21H2
InChIKeyXRRDFPAZNVFJKD-UHFFFAOYSA-N
XLogP5.57
TPSA44.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.68
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[7-[[3-(3-azabicyclo[3.2.2]nonan-3-ylmethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-5-fluoro-1,2-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[[3-(3-azabicyclo[3.2.2]nonan-3-ylmethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-5-fluoro-1,2-benzoxazole?
The IUPAC name of 3-[7-[[3-(3-azabicyclo[3.2.2]nonan-3-ylmethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-5-fluoro-1,2-benzoxazole (CID 22491378) is 3-[7-[[3-(3-azabicyclo[3.2.2]nonan-3-ylmethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-5-fluoro-1,2-benzoxazole.
What is the SMILES notation for 3-[7-[[3-(3-azabicyclo[3.2.2]nonan-3-ylmethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-5-fluoro-1,2-benzoxazole?
The canonical SMILES for 3-[7-[[3-(3-azabicyclo[3.2.2]nonan-3-ylmethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-5-fluoro-1,2-benzoxazole is Fc1ccc2onc(N3CCN4CC(COc5cccc(CN6CC7CCC(CC7)C6)c5)CCC4C3)c2c1.
What is the InChIKey of 3-[7-[[3-(3-azabicyclo[3.2.2]nonan-3-ylmethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-5-fluoro-1,2-benzoxazole?
The InChIKey is XRRDFPAZNVFJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN4O2/c32-26-9-11-30-29(15-26)31(33-38-30)36-13-12-35-19-25(8-10-27(35)20-36)21-37-28-3-1-2-24(14-28)18-34-16-22-4-5-23(17-34)7-6-22/h1-3,9,11,14-15,22-23,25,27H,4-8,10,12-13,16-21H2.
What are the key properties of 3-[7-[[3-(3-azabicyclo[3.2.2]nonan-3-ylmethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-5-fluoro-1,2-benzoxazole?
3-[7-[[3-(3-azabicyclo[3.2.2]nonan-3-ylmethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-5-fluoro-1,2-benzoxazole has a molecular weight of 518.68 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[3-(3-azabicyclo[3.2.2]nonan-3-ylmethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-5-fluoro-1,2-benzoxazole is sourced from PubChem (CID 22491378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).