1-[[3-[[(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]phenyl]methyl]azetidin-3-ol

C26H31FN4O3 — CID 12972709

IUPAC1-[[3-[[(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]phenyl]methyl]azetidin-3-ol
SMILESOC1CN(Cc2cccc(OC[C@@H]3CC[C@H]4CN(c5noc6ccc(F)cc56)CCN4C3)c2)C1
InChIInChI=1S/C26H31FN4O3/c27-20-5-7-25-24(11-20)26(28-34-25)31-9-8-30-13-19(4-6-21(30)14-31)17-33-23-3-1-2-18(10-23)12-29-15-22(32)16-29/h1-3,5,7,10-11,19,21-22,32H,4,6,8-9,12-17H2/t19-,21+/m1/s1
InChIKeyUXTNXXFVOOIDHA-CTNGQTDRSA-N
MW466.56 g/mol
LogP3.12
Rot. Bonds6

About 1-[[3-[[(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]phenyl]methyl]azetidin-3-ol

1-[[3-[[(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]phenyl]methyl]azetidin-3-ol (PubChem CID 12972709) has the molecular formula C26H31FN4O3 and a molecular weight of 466.56 g/mol. Its IUPAC name is 1-[[3-[[(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]phenyl]methyl]azetidin-3-ol.

Molecular Properties

Compound Name1-[[3-[[(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]phenyl]methyl]azetidin-3-ol
PubChem CID12972709
Molecular FormulaC26H31FN4O3
Molecular Weight466.56 g/mol
Exact Mass466.24
IUPAC Name1-[[3-[[(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]phenyl]methyl]azetidin-3-ol
SMILESOC1CN(Cc2cccc(OC[C@@H]3CC[C@H]4CN(c5noc6ccc(F)cc56)CCN4C3)c2)C1
InChIInChI=1S/C26H31FN4O3/c27-20-5-7-25-24(11-20)26(28-34-25)31-9-8-30-13-19(4-6-21(30)14-31)17-33-23-3-1-2-18(10-23)12-29-15-22(32)16-29/h1-3,5,7,10-11,19,21-22,32H,4,6,8-9,12-17H2/t19-,21+/m1/s1
InChIKeyUXTNXXFVOOIDHA-CTNGQTDRSA-N
XLogP3.12
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[[3-[[(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]phenyl]methyl]azetidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[(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]phenyl]methyl]azetidin-3-ol?
The IUPAC name of 1-[[3-[[(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]phenyl]methyl]azetidin-3-ol (CID 12972709) is 1-[[3-[[(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]phenyl]methyl]azetidin-3-ol.
What is the SMILES notation for 1-[[3-[[(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]phenyl]methyl]azetidin-3-ol?
The canonical SMILES for 1-[[3-[[(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]phenyl]methyl]azetidin-3-ol is OC1CN(Cc2cccc(OC[C@@H]3CC[C@H]4CN(c5noc6ccc(F)cc56)CCN4C3)c2)C1.
What is the InChIKey of 1-[[3-[[(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]phenyl]methyl]azetidin-3-ol?
The InChIKey is UXTNXXFVOOIDHA-CTNGQTDRSA-N. The full InChI is InChI=1S/C26H31FN4O3/c27-20-5-7-25-24(11-20)26(28-34-25)31-9-8-30-13-19(4-6-21(30)14-31)17-33-23-3-1-2-18(10-23)12-29-15-22(32)16-29/h1-3,5,7,10-11,19,21-22,32H,4,6,8-9,12-17H2/t19-,21+/m1/s1.
What are the key properties of 1-[[3-[[(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]phenyl]methyl]azetidin-3-ol?
1-[[3-[[(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]phenyl]methyl]azetidin-3-ol has a molecular weight of 466.56 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[(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]phenyl]methyl]azetidin-3-ol is sourced from PubChem (CID 12972709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).