6,7-difluoro-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

C27H32F2N4O2 — CID 22491388

IUPAC6,7-difluoro-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)noc2c1F
InChIInChI=1S/C27H32F2N4O2/c28-24-9-8-23-26(25(24)29)35-30-27(23)33-13-12-32-16-20(6-7-21(32)17-33)18-34-22-5-3-4-19(14-22)15-31-10-1-2-11-31/h3-5,8-9,14,20-21H,1-2,6-7,10-13,15-18H2
InChIKeyGWGXFIQMKLZIPR-UHFFFAOYSA-N
MW482.58 g/mol
LogP4.68
Rot. Bonds6

About 6,7-difluoro-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

6,7-difluoro-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 22491388) has the molecular formula C27H32F2N4O2 and a molecular weight of 482.58 g/mol. Its IUPAC name is 6,7-difluoro-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 Name6,7-difluoro-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 CID22491388
Molecular FormulaC27H32F2N4O2
Molecular Weight482.58 g/mol
Exact Mass482.25
IUPAC Name6,7-difluoro-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)noc2c1F
InChIInChI=1S/C27H32F2N4O2/c28-24-9-8-23-26(25(24)29)35-30-27(23)33-13-12-32-16-20(6-7-21(32)17-33)18-34-22-5-3-4-19(14-22)15-31-10-1-2-11-31/h3-5,8-9,14,20-21H,1-2,6-7,10-13,15-18H2
InChIKeyGWGXFIQMKLZIPR-UHFFFAOYSA-N
XLogP4.68
TPSA44.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6,7-difluoro-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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Related Compounds

3-{4-[3-(2-Fluoro-phenoxy)-3-phenyl-propyl]-piperazin-1-yl}-benzo[d]isoxazole
CID 11201279
3-{4-[3-(4-Methoxy-phenoxy)-3-phenyl-propyl]-piperazin-1-yl}-benzo[d]isoxazole
CID 11442128
5-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 9825706
4-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 9847280
N-[[6-[[(7R,9aS)-2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]methyl]cyclohexanamine
CID 9870341
3-[(7R,9aS)-7-[[3-(morpholin-4-ylmethyl)phenoxy]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-5-fluoro-1,2-benzoxazole
CID 9891334
1-[[3-[[2-(5-Fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]phenyl]methyl]azetidin-3-ol
CID 9934245
N-[[6-[[(7R,9aS)-2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]methyl]-1-(oxolan-2-yl)methanamine
CID 9983258
N-[[6-[[(7R,9aS)-2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]methyl]-3-methylbutan-2-amine
CID 10005437
2-[[6-[[(7R,9aS)-2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]methyl-ethylamino]ethanol
CID 10028254
1-[6-[[(7R,9aS)-2-(5-fluoro-1,2-benzoxazol-3-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-2-pyridinyl]-N,N-dimethylmethanamine
CID 10048840
3-[(7R,9aS)-7-[[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]oxymethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-5-fluoro-1,2-benzoxazole
CID 10412191

Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-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 6,7-difluoro-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 22491388) is 6,7-difluoro-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 6,7-difluoro-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 6,7-difluoro-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)noc2c1F.
What is the InChIKey of 6,7-difluoro-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 GWGXFIQMKLZIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N4O2/c28-24-9-8-23-26(25(24)29)35-30-27(23)33-13-12-32-16-20(6-7-21(32)17-33)18-34-22-5-3-4-19(14-22)15-31-10-1-2-11-31/h3-5,8-9,14,20-21H,1-2,6-7,10-13,15-18H2.
What are the key properties of 6,7-difluoro-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?
6,7-difluoro-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 482.58 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-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 22491388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).