methyl 2-[[(7S,9aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-5-fluorobenzoate

C21H24F2N4O3 — CID 10202142

IUPACmethyl 2-[[(7S,9aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)ccc1OC[C@H]1CC[C@H]2CN(c3ncc(F)cn3)CCN2C1
InChIInChI=1S/C21H24F2N4O3/c1-29-20(28)18-8-15(22)3-5-19(18)30-13-14-2-4-17-12-27(7-6-26(17)11-14)21-24-9-16(23)10-25-21/h3,5,8-10,14,17H,2,4,6-7,11-13H2,1H3/t14-,17-/m0/s1
InChIKeyOLAYUKPNMQOVLJ-YOEHRIQHSA-N
MW418.44 g/mol
LogP2.52
Rot. Bonds5

About methyl 2-[[(7S,9aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-5-fluorobenzoate

methyl 2-[[(7S,9aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-5-fluorobenzoate (PubChem CID 10202142) has the molecular formula C21H24F2N4O3 and a molecular weight of 418.44 g/mol. Its IUPAC name is methyl 2-[[(7S,9aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[[(7S,9aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-5-fluorobenzoate
PubChem CID10202142
Molecular FormulaC21H24F2N4O3
Molecular Weight418.44 g/mol
Exact Mass418.18
IUPAC Namemethyl 2-[[(7S,9aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)ccc1OC[C@H]1CC[C@H]2CN(c3ncc(F)cn3)CCN2C1
InChIInChI=1S/C21H24F2N4O3/c1-29-20(28)18-8-15(22)3-5-19(18)30-13-14-2-4-17-12-27(7-6-26(17)11-14)21-24-9-16(23)10-25-21/h3,5,8-10,14,17H,2,4,6-7,11-13H2,1H3/t14-,17-/m0/s1
InChIKeyOLAYUKPNMQOVLJ-YOEHRIQHSA-N
XLogP2.52
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[(7S,9aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-5-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(7S,9aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-5-fluorobenzoate?
The IUPAC name of methyl 2-[[(7S,9aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-5-fluorobenzoate (CID 10202142) is methyl 2-[[(7S,9aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-5-fluorobenzoate.
What is the SMILES notation for methyl 2-[[(7S,9aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-5-fluorobenzoate?
The canonical SMILES for methyl 2-[[(7S,9aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-5-fluorobenzoate is COC(=O)c1cc(F)ccc1OC[C@H]1CC[C@H]2CN(c3ncc(F)cn3)CCN2C1.
What is the InChIKey of methyl 2-[[(7S,9aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-5-fluorobenzoate?
The InChIKey is OLAYUKPNMQOVLJ-YOEHRIQHSA-N. The full InChI is InChI=1S/C21H24F2N4O3/c1-29-20(28)18-8-15(22)3-5-19(18)30-13-14-2-4-17-12-27(7-6-26(17)11-14)21-24-9-16(23)10-25-21/h3,5,8-10,14,17H,2,4,6-7,11-13H2,1H3/t14-,17-/m0/s1.
What are the key properties of methyl 2-[[(7S,9aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-5-fluorobenzoate?
methyl 2-[[(7S,9aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-5-fluorobenzoate has a molecular weight of 418.44 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(7S,9aS)-2-(5-fluoropyrimidin-2-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-7-yl]methoxy]-5-fluorobenzoate is sourced from PubChem (CID 10202142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).