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

C27H33FN4O2 — CID 22491424

IUPAC6-fluoro-3-[7-[[3-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole
SMILESFc1ccc2c(N3CCN4CC(COc5cccc(CN6CCCC6)c5)CCC4C3)noc2c1
InChIInChI=1S/C27H33FN4O2/c28-22-7-9-25-26(15-22)34-29-27(25)32-13-12-31-17-21(6-8-23(31)18-32)19-33-24-5-3-4-20(14-24)16-30-10-1-2-11-30/h3-5,7,9,14-15,21,23H,1-2,6,8,10-13,16-19H2
InChIKeyVYCJSMABXXVFBI-UHFFFAOYSA-N
MW464.59 g/mol
LogP4.54
Rot. Bonds6

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

6-fluoro-3-[7-[[3-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole (PubChem CID 22491424) has the molecular formula C27H33FN4O2 and a molecular weight of 464.59 g/mol. Its IUPAC name is 6-fluoro-3-[7-[[3-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name6-fluoro-3-[7-[[3-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole
PubChem CID22491424
Molecular FormulaC27H33FN4O2
Molecular Weight464.59 g/mol
Exact Mass464.26
IUPAC Name6-fluoro-3-[7-[[3-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole
SMILESFc1ccc2c(N3CCN4CC(COc5cccc(CN6CCCC6)c5)CCC4C3)noc2c1
InChIInChI=1S/C27H33FN4O2/c28-22-7-9-25-26(15-22)34-29-27(25)32-13-12-31-17-21(6-8-23(31)18-32)19-33-24-5-3-4-20(14-24)16-30-10-1-2-11-30/h3-5,7,9,14-15,21,23H,1-2,6,8,10-13,16-19H2
InChIKeyVYCJSMABXXVFBI-UHFFFAOYSA-N
XLogP4.54
TPSA44.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[7-[[3-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole?
The IUPAC name of 6-fluoro-3-[7-[[3-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole (CID 22491424) is 6-fluoro-3-[7-[[3-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole.
What is the SMILES notation for 6-fluoro-3-[7-[[3-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole?
The canonical SMILES for 6-fluoro-3-[7-[[3-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole is Fc1ccc2c(N3CCN4CC(COc5cccc(CN6CCCC6)c5)CCC4C3)noc2c1.
What is the InChIKey of 6-fluoro-3-[7-[[3-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole?
The InChIKey is VYCJSMABXXVFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O2/c28-22-7-9-25-26(15-22)34-29-27(25)32-13-12-31-17-21(6-8-23(31)18-32)19-33-24-5-3-4-20(14-24)16-30-10-1-2-11-30/h3-5,7,9,14-15,21,23H,1-2,6,8,10-13,16-19H2.
What are the key properties of 6-fluoro-3-[7-[[3-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole?
6-fluoro-3-[7-[[3-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole has a molecular weight of 464.59 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[7-[[3-(pyrrolidin-1-ylmethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole is sourced from PubChem (CID 22491424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).