[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]methanol

C22H25FN4O3 — CID 10047297

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]methanol
SMILESOCc1cccc(OC[C@@H]2CC[C@H]3CN(c4noc5ccc(F)cc45)CCN3C2)n1
InChIInChI=1S/C22H25FN4O3/c23-16-5-7-20-19(10-16)22(25-30-20)27-9-8-26-11-15(4-6-18(26)12-27)14-29-21-3-1-2-17(13-28)24-21/h1-3,5,7,10,15,18,28H,4,6,8-9,11-14H2/t15-,18+/m1/s1
InChIKeyCSHBENSVXHJMOU-QAPCUYQASA-N
MW412.47 g/mol
LogP2.83
Rot. Bonds5

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]methanol

[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]methanol (PubChem CID 10047297) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 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]methanol.

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]methanol
PubChem CID10047297
Molecular FormulaC22H25FN4O3
Molecular Weight412.47 g/mol
Exact Mass412.19
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]methanol
SMILESOCc1cccc(OC[C@@H]2CC[C@H]3CN(c4noc5ccc(F)cc45)CCN3C2)n1
InChIInChI=1S/C22H25FN4O3/c23-16-5-7-20-19(10-16)22(25-30-20)27-9-8-26-11-15(4-6-18(26)12-27)14-29-21-3-1-2-17(13-28)24-21/h1-3,5,7,10,15,18,28H,4,6,8-9,11-14H2/t15-,18+/m1/s1
InChIKeyCSHBENSVXHJMOU-QAPCUYQASA-N
XLogP2.83
TPSA74.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]methanol 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]methanol?
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]methanol (CID 10047297) 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]methanol.
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]methanol?
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]methanol is 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]methanol?
The InChIKey is CSHBENSVXHJMOU-QAPCUYQASA-N. The full InChI is InChI=1S/C22H25FN4O3/c23-16-5-7-20-19(10-16)22(25-30-20)27-9-8-26-11-15(4-6-18(26)12-27)14-29-21-3-1-2-17(13-28)24-21/h1-3,5,7,10,15,18,28H,4,6,8-9,11-14H2/t15-,18+/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]methanol?
[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]methanol has a molecular weight of 412.47 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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]methanol is sourced from PubChem (CID 10047297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).