[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]methanol

C23H26FN3O3 — CID 22491435

IUPAC[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]methanol
SMILESOCc1cccc(OCC2CCC3CN(c4noc5ccc(F)cc45)CCN3C2)c1
InChIInChI=1S/C23H26FN3O3/c24-18-5-7-22-21(11-18)23(25-30-22)27-9-8-26-12-17(4-6-19(26)13-27)15-29-20-3-1-2-16(10-20)14-28/h1-3,5,7,10-11,17,19,28H,4,6,8-9,12-15H2
InChIKeySFEUFYDVHRXBRS-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.44
Rot. Bonds5

About [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]methanol

[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]methanol (PubChem CID 22491435) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is [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]methanol.

Molecular Properties

Compound Name[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]methanol
PubChem CID22491435
Molecular FormulaC23H26FN3O3
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC Name[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]methanol
SMILESOCc1cccc(OCC2CCC3CN(c4noc5ccc(F)cc45)CCN3C2)c1
InChIInChI=1S/C23H26FN3O3/c24-18-5-7-22-21(11-18)23(25-30-22)27-9-8-26-12-17(4-6-19(26)13-27)15-29-20-3-1-2-16(10-20)14-28/h1-3,5,7,10-11,17,19,28H,4,6,8-9,12-15H2
InChIKeySFEUFYDVHRXBRS-UHFFFAOYSA-N
XLogP3.44
TPSA61.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [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]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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]methanol?
The IUPAC name of [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]methanol (CID 22491435) is [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]methanol.
What is the SMILES notation for [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]methanol?
The canonical SMILES for [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]methanol is OCc1cccc(OCC2CCC3CN(c4noc5ccc(F)cc45)CCN3C2)c1.
What is the InChIKey of [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]methanol?
The InChIKey is SFEUFYDVHRXBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3/c24-18-5-7-22-21(11-18)23(25-30-22)27-9-8-26-12-17(4-6-19(26)13-27)15-29-20-3-1-2-16(10-20)14-28/h1-3,5,7,10-11,17,19,28H,4,6,8-9,12-15H2.
What are the key properties of [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]methanol?
[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]methanol has a molecular weight of 411.48 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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]methanol is sourced from PubChem (CID 22491435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).