(9aS)-2-[5-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

C20H28FN5O — CID 124843239

IUPAC(9aS)-2-[5-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCOCCn1c(Cc2ccccc2F)nnc1N1CCN2CCCC[C@H]2C1
InChIInChI=1S/C20H28FN5O/c1-27-13-12-26-19(14-16-6-2-3-8-18(16)21)22-23-20(26)25-11-10-24-9-5-4-7-17(24)15-25/h2-3,6,8,17H,4-5,7,9-15H2,1H3/t17-/m0/s1
InChIKeyDJYIWXVESJRUBS-KRWDZBQOSA-N
MW373.48 g/mol
LogP2.33
Rot. Bonds6

About (9aS)-2-[5-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

(9aS)-2-[5-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (PubChem CID 124843239) has the molecular formula C20H28FN5O and a molecular weight of 373.48 g/mol. Its IUPAC name is (9aS)-2-[5-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.

Molecular Properties

Compound Name(9aS)-2-[5-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
PubChem CID124843239
Molecular FormulaC20H28FN5O
Molecular Weight373.48 g/mol
Exact Mass373.23
IUPAC Name(9aS)-2-[5-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCOCCn1c(Cc2ccccc2F)nnc1N1CCN2CCCC[C@H]2C1
InChIInChI=1S/C20H28FN5O/c1-27-13-12-26-19(14-16-6-2-3-8-18(16)21)22-23-20(26)25-11-10-24-9-5-4-7-17(24)15-25/h2-3,6,8,17H,4-5,7,9-15H2,1H3/t17-/m0/s1
InChIKeyDJYIWXVESJRUBS-KRWDZBQOSA-N
XLogP2.33
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (9aS)-2-[5-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9aS)-2-[5-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The IUPAC name of (9aS)-2-[5-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (CID 124843239) is (9aS)-2-[5-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.
What is the SMILES notation for (9aS)-2-[5-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The canonical SMILES for (9aS)-2-[5-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is COCCn1c(Cc2ccccc2F)nnc1N1CCN2CCCC[C@H]2C1.
What is the InChIKey of (9aS)-2-[5-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The InChIKey is DJYIWXVESJRUBS-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28FN5O/c1-27-13-12-26-19(14-16-6-2-3-8-18(16)21)22-23-20(26)25-11-10-24-9-5-4-7-17(24)15-25/h2-3,6,8,17H,4-5,7,9-15H2,1H3/t17-/m0/s1.
What are the key properties of (9aS)-2-[5-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
(9aS)-2-[5-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine has a molecular weight of 373.48 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-2-[5-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is sourced from PubChem (CID 124843239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).