[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 methanesulfonate

C23H27FN4O5S — CID 10323287

IUPAC[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 methanesulfonate
SMILESCS(=O)(=O)OCc1cccc(OC[C@@H]2CC[C@H]3CN(c4noc5ccc(F)cc45)CCN3C2)n1
InChIInChI=1S/C23H27FN4O5S/c1-34(29,30)32-15-18-3-2-4-22(25-18)31-14-16-5-7-19-13-28(10-9-27(19)12-16)23-20-11-17(24)6-8-21(20)33-26-23/h2-4,6,8,11,16,19H,5,7,9-10,12-15H2,1H3/t16-,19+/m1/s1
InChIKeyJZVKTPONHCTWPH-APWZRJJASA-N
MW490.56 g/mol
LogP2.82
Rot. Bonds7

About [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 methanesulfonate

[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 methanesulfonate (PubChem CID 10323287) has the molecular formula C23H27FN4O5S and a molecular weight of 490.56 g/mol. Its IUPAC name is [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 methanesulfonate.

Molecular Properties

Compound Name[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 methanesulfonate
PubChem CID10323287
Molecular FormulaC23H27FN4O5S
Molecular Weight490.56 g/mol
Exact Mass490.17
IUPAC Name[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 methanesulfonate
SMILESCS(=O)(=O)OCc1cccc(OC[C@@H]2CC[C@H]3CN(c4noc5ccc(F)cc45)CCN3C2)n1
InChIInChI=1S/C23H27FN4O5S/c1-34(29,30)32-15-18-3-2-4-22(25-18)31-14-16-5-7-19-13-28(10-9-27(19)12-16)23-20-11-17(24)6-8-21(20)33-26-23/h2-4,6,8,11,16,19H,5,7,9-10,12-15H2,1H3/t16-,19+/m1/s1
InChIKeyJZVKTPONHCTWPH-APWZRJJASA-N
XLogP2.82
TPSA98.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [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 methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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 methanesulfonate?
The IUPAC name of [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 methanesulfonate (CID 10323287) is [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 methanesulfonate.
What is the SMILES notation for [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 methanesulfonate?
The canonical SMILES for [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 methanesulfonate is CS(=O)(=O)OCc1cccc(OC[C@@H]2CC[C@H]3CN(c4noc5ccc(F)cc45)CCN3C2)n1.
What is the InChIKey of [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 methanesulfonate?
The InChIKey is JZVKTPONHCTWPH-APWZRJJASA-N. The full InChI is InChI=1S/C23H27FN4O5S/c1-34(29,30)32-15-18-3-2-4-22(25-18)31-14-16-5-7-19-13-28(10-9-27(19)12-16)23-20-11-17(24)6-8-21(20)33-26-23/h2-4,6,8,11,16,19H,5,7,9-10,12-15H2,1H3/t16-,19+/m1/s1.
What are the key properties of [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 methanesulfonate?
[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 methanesulfonate has a molecular weight of 490.56 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 methanesulfonate is sourced from PubChem (CID 10323287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).