[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 methanesulfonate

C24H28FN3O5S — CID 22491436

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]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cccc(OCC2CCC3CN(c4noc5ccc(F)cc45)CCN3C2)c1
InChIInChI=1S/C24H28FN3O5S/c1-34(29,30)32-16-17-3-2-4-21(11-17)31-15-18-5-7-20-14-28(10-9-27(20)13-18)24-22-12-19(25)6-8-23(22)33-26-24/h2-4,6,8,11-12,18,20H,5,7,9-10,13-16H2,1H3
InChIKeyJILIGKUDNYUYCM-UHFFFAOYSA-N
MW489.57 g/mol
LogP3.42
Rot. Bonds7

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]methyl methanesulfonate

[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 methanesulfonate (PubChem CID 22491436) has the molecular formula C24H28FN3O5S and a molecular weight of 489.57 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]methyl methanesulfonate.

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]methyl methanesulfonate
PubChem CID22491436
Molecular FormulaC24H28FN3O5S
Molecular Weight489.57 g/mol
Exact Mass489.17
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]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cccc(OCC2CCC3CN(c4noc5ccc(F)cc45)CCN3C2)c1
InChIInChI=1S/C24H28FN3O5S/c1-34(29,30)32-16-17-3-2-4-21(11-17)31-15-18-5-7-20-14-28(10-9-27(20)13-18)24-22-12-19(25)6-8-23(22)33-26-24/h2-4,6,8,11-12,18,20H,5,7,9-10,13-16H2,1H3
InChIKeyJILIGKUDNYUYCM-UHFFFAOYSA-N
XLogP3.42
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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]methyl methanesulfonate 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]methyl methanesulfonate?
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]methyl methanesulfonate (CID 22491436) 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]methyl methanesulfonate.
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]methyl methanesulfonate?
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]methyl methanesulfonate is CS(=O)(=O)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]methyl methanesulfonate?
The InChIKey is JILIGKUDNYUYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O5S/c1-34(29,30)32-16-17-3-2-4-21(11-17)31-15-18-5-7-20-14-28(10-9-27(20)13-18)24-22-12-19(25)6-8-23(22)33-26-24/h2-4,6,8,11-12,18,20H,5,7,9-10,13-16H2,1H3.
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]methyl methanesulfonate?
[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 methanesulfonate has a molecular weight of 489.57 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 8 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]methyl methanesulfonate is sourced from PubChem (CID 22491436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).