(7E,12E)-12-benzyl-3-[(3-fluorophenyl)methyl]-8-phenyl-6,9,10,11-tetrahydro-1H-pyrazino[1,2-a]azonin-4-one

C31H29FN2O — CID 166844316

IUPAC(7E,12E)-12-benzyl-3-[(3-fluorophenyl)methyl]-8-phenyl-6,9,10,11-tetrahydro-1H-pyrazino[1,2-a]azonin-4-one
SMILESO=C1C(Cc2cccc(F)c2)=NC/C2=C(\Cc3ccccc3)CCC/C(c3ccccc3)=C\CN12
InChIInChI=1S/C31H29FN2O/c32-28-16-7-11-24(20-28)21-29-31(35)34-18-17-26(25-12-5-2-6-13-25)14-8-15-27(30(34)22-33-29)19-23-9-3-1-4-10-23/h1-7,9-13,16-17,20H,8,14-15,18-19,21-22H2/b26-17+,30-27+
InChIKeyULOFNUZXSGGZRC-KEZOOQSVSA-N
MW464.58 g/mol
LogP6.42
Rot. Bonds5

About (7E,12E)-12-benzyl-3-[(3-fluorophenyl)methyl]-8-phenyl-6,9,10,11-tetrahydro-1H-pyrazino[1,2-a]azonin-4-one

(7E,12E)-12-benzyl-3-[(3-fluorophenyl)methyl]-8-phenyl-6,9,10,11-tetrahydro-1H-pyrazino[1,2-a]azonin-4-one (PubChem CID 166844316) has the molecular formula C31H29FN2O and a molecular weight of 464.58 g/mol. Its IUPAC name is (7E,12E)-12-benzyl-3-[(3-fluorophenyl)methyl]-8-phenyl-6,9,10,11-tetrahydro-1H-pyrazino[1,2-a]azonin-4-one.

Molecular Properties

Compound Name(7E,12E)-12-benzyl-3-[(3-fluorophenyl)methyl]-8-phenyl-6,9,10,11-tetrahydro-1H-pyrazino[1,2-a]azonin-4-one
PubChem CID166844316
Molecular FormulaC31H29FN2O
Molecular Weight464.58 g/mol
Exact Mass464.23
IUPAC Name(7E,12E)-12-benzyl-3-[(3-fluorophenyl)methyl]-8-phenyl-6,9,10,11-tetrahydro-1H-pyrazino[1,2-a]azonin-4-one
SMILESO=C1C(Cc2cccc(F)c2)=NC/C2=C(\Cc3ccccc3)CCC/C(c3ccccc3)=C\CN12
InChIInChI=1S/C31H29FN2O/c32-28-16-7-11-24(20-28)21-29-31(35)34-18-17-26(25-12-5-2-6-13-25)14-8-15-27(30(34)22-33-29)19-23-9-3-1-4-10-23/h1-7,9-13,16-17,20H,8,14-15,18-19,21-22H2/b26-17+,30-27+
InChIKeyULOFNUZXSGGZRC-KEZOOQSVSA-N
XLogP6.42
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.58
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7E,12E)-12-benzyl-3-[(3-fluorophenyl)methyl]-8-phenyl-6,9,10,11-tetrahydro-1H-pyrazino[1,2-a]azonin-4-one?
The IUPAC name of (7E,12E)-12-benzyl-3-[(3-fluorophenyl)methyl]-8-phenyl-6,9,10,11-tetrahydro-1H-pyrazino[1,2-a]azonin-4-one (CID 166844316) is (7E,12E)-12-benzyl-3-[(3-fluorophenyl)methyl]-8-phenyl-6,9,10,11-tetrahydro-1H-pyrazino[1,2-a]azonin-4-one.
What is the SMILES notation for (7E,12E)-12-benzyl-3-[(3-fluorophenyl)methyl]-8-phenyl-6,9,10,11-tetrahydro-1H-pyrazino[1,2-a]azonin-4-one?
The canonical SMILES for (7E,12E)-12-benzyl-3-[(3-fluorophenyl)methyl]-8-phenyl-6,9,10,11-tetrahydro-1H-pyrazino[1,2-a]azonin-4-one is O=C1C(Cc2cccc(F)c2)=NC/C2=C(\Cc3ccccc3)CCC/C(c3ccccc3)=C\CN12.
What is the InChIKey of (7E,12E)-12-benzyl-3-[(3-fluorophenyl)methyl]-8-phenyl-6,9,10,11-tetrahydro-1H-pyrazino[1,2-a]azonin-4-one?
The InChIKey is ULOFNUZXSGGZRC-KEZOOQSVSA-N. The full InChI is InChI=1S/C31H29FN2O/c32-28-16-7-11-24(20-28)21-29-31(35)34-18-17-26(25-12-5-2-6-13-25)14-8-15-27(30(34)22-33-29)19-23-9-3-1-4-10-23/h1-7,9-13,16-17,20H,8,14-15,18-19,21-22H2/b26-17+,30-27+.
What are the key properties of (7E,12E)-12-benzyl-3-[(3-fluorophenyl)methyl]-8-phenyl-6,9,10,11-tetrahydro-1H-pyrazino[1,2-a]azonin-4-one?
(7E,12E)-12-benzyl-3-[(3-fluorophenyl)methyl]-8-phenyl-6,9,10,11-tetrahydro-1H-pyrazino[1,2-a]azonin-4-one has a molecular weight of 464.58 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,12E)-12-benzyl-3-[(3-fluorophenyl)methyl]-8-phenyl-6,9,10,11-tetrahydro-1H-pyrazino[1,2-a]azonin-4-one is sourced from PubChem (CID 166844316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).