7-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 22491356

IUPAC7-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
SMILESFc1cccc2c(N3CCN4CC(COc5cccc(CN6CCCC6)c5)CCC4C3)noc12
InChIInChI=1S/C27H33FN4O2/c28-25-8-4-7-24-26(25)34-29-27(24)32-14-13-31-17-21(9-10-22(31)18-32)19-33-23-6-3-5-20(15-23)16-30-11-1-2-12-30/h3-8,15,21-22H,1-2,9-14,16-19H2
InChIKeyYZVQSVJGSHJILK-UHFFFAOYSA-N
MW464.59 g/mol
LogP4.54
Rot. Bonds6

About 7-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

7-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 22491356) has the molecular formula C27H33FN4O2 and a molecular weight of 464.59 g/mol. Its IUPAC name is 7-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 Name7-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 CID22491356
Molecular FormulaC27H33FN4O2
Molecular Weight464.59 g/mol
Exact Mass464.26
IUPAC Name7-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
SMILESFc1cccc2c(N3CCN4CC(COc5cccc(CN6CCCC6)c5)CCC4C3)noc12
InChIInChI=1S/C27H33FN4O2/c28-25-8-4-7-24-26(25)34-29-27(24)32-14-13-31-17-21(9-10-22(31)18-32)19-33-23-6-3-5-20(15-23)16-30-11-1-2-12-30/h3-8,15,21-22H,1-2,9-14,16-19H2
InChIKeyYZVQSVJGSHJILK-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 7-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 7-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 7-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 22491356) is 7-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 7-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 7-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 Fc1cccc2c(N3CCN4CC(COc5cccc(CN6CCCC6)c5)CCC4C3)noc12.
What is the InChIKey of 7-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 YZVQSVJGSHJILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O2/c28-25-8-4-7-24-26(25)34-29-27(24)32-14-13-31-17-21(9-10-22(31)18-32)19-33-23-6-3-5-20(15-23)16-30-11-1-2-12-30/h3-8,15,21-22H,1-2,9-14,16-19H2.
What are the key properties of 7-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?
7-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 7-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 22491356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).