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

C19H22FN5O3 — CID 69430919

IUPAC(7S,9aS)-2-(5-fluoropyrimidin-2-yl)-7-[(3-nitrophenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESO=[N+]([O-])c1cccc(OC[C@H]2CC[C@H]3CN(c4ncc(F)cn4)CCN3C2)c1
InChIInChI=1S/C19H22FN5O3/c20-15-9-21-19(22-10-15)24-7-6-23-11-14(4-5-17(23)12-24)13-28-18-3-1-2-16(8-18)25(26)27/h1-3,8-10,14,17H,4-7,11-13H2/t14-,17-/m0/s1
InChIKeyIZGLLETVZWPSTO-YOEHRIQHSA-N
MW387.42 g/mol
LogP2.50
Rot. Bonds5

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

(7S,9aS)-2-(5-fluoropyrimidin-2-yl)-7-[(3-nitrophenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (PubChem CID 69430919) has the molecular formula C19H22FN5O3 and a molecular weight of 387.42 g/mol. Its IUPAC name is (7S,9aS)-2-(5-fluoropyrimidin-2-yl)-7-[(3-nitrophenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.

Molecular Properties

Compound Name(7S,9aS)-2-(5-fluoropyrimidin-2-yl)-7-[(3-nitrophenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
PubChem CID69430919
Molecular FormulaC19H22FN5O3
Molecular Weight387.42 g/mol
Exact Mass387.17
IUPAC Name(7S,9aS)-2-(5-fluoropyrimidin-2-yl)-7-[(3-nitrophenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESO=[N+]([O-])c1cccc(OC[C@H]2CC[C@H]3CN(c4ncc(F)cn4)CCN3C2)c1
InChIInChI=1S/C19H22FN5O3/c20-15-9-21-19(22-10-15)24-7-6-23-11-14(4-5-17(23)12-24)13-28-18-3-1-2-16(8-18)25(26)27/h1-3,8-10,14,17H,4-7,11-13H2/t14-,17-/m0/s1
InChIKeyIZGLLETVZWPSTO-YOEHRIQHSA-N
XLogP2.50
TPSA84.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S,9aS)-2-(5-fluoropyrimidin-2-yl)-7-[(3-nitrophenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The IUPAC name of (7S,9aS)-2-(5-fluoropyrimidin-2-yl)-7-[(3-nitrophenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (CID 69430919) is (7S,9aS)-2-(5-fluoropyrimidin-2-yl)-7-[(3-nitrophenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.
What is the SMILES notation for (7S,9aS)-2-(5-fluoropyrimidin-2-yl)-7-[(3-nitrophenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The canonical SMILES for (7S,9aS)-2-(5-fluoropyrimidin-2-yl)-7-[(3-nitrophenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is O=[N+]([O-])c1cccc(OC[C@H]2CC[C@H]3CN(c4ncc(F)cn4)CCN3C2)c1.
What is the InChIKey of (7S,9aS)-2-(5-fluoropyrimidin-2-yl)-7-[(3-nitrophenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The InChIKey is IZGLLETVZWPSTO-YOEHRIQHSA-N. The full InChI is InChI=1S/C19H22FN5O3/c20-15-9-21-19(22-10-15)24-7-6-23-11-14(4-5-17(23)12-24)13-28-18-3-1-2-16(8-18)25(26)27/h1-3,8-10,14,17H,4-7,11-13H2/t14-,17-/m0/s1.
What are the key properties of (7S,9aS)-2-(5-fluoropyrimidin-2-yl)-7-[(3-nitrophenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
(7S,9aS)-2-(5-fluoropyrimidin-2-yl)-7-[(3-nitrophenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine has a molecular weight of 387.42 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aS)-2-(5-fluoropyrimidin-2-yl)-7-[(3-nitrophenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is sourced from PubChem (CID 69430919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).