2-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enoyl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one

C24H25FN2O2 — CID 110618251

IUPAC2-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enoyl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
SMILESC/C(=C\c1ccccc1F)C(=O)N1CC(=O)N2CC(C)(C)c3ccccc3C2C1
InChIInChI=1S/C24H25FN2O2/c1-16(12-17-8-4-7-11-20(17)25)23(29)26-13-21-18-9-5-6-10-19(18)24(2,3)15-27(21)22(28)14-26/h4-12,21H,13-15H2,1-3H3/b16-12+
InChIKeyKHLKEDPDYKZIMZ-FOWTUZBSSA-N
MW392.47 g/mol
LogP3.93
Rot. Bonds2

About 2-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enoyl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one

2-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enoyl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one (PubChem CID 110618251) has the molecular formula C24H25FN2O2 and a molecular weight of 392.47 g/mol. Its IUPAC name is 2-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enoyl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enoyl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
PubChem CID110618251
Molecular FormulaC24H25FN2O2
Molecular Weight392.47 g/mol
Exact Mass392.19
IUPAC Name2-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enoyl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
SMILESC/C(=C\c1ccccc1F)C(=O)N1CC(=O)N2CC(C)(C)c3ccccc3C2C1
InChIInChI=1S/C24H25FN2O2/c1-16(12-17-8-4-7-11-20(17)25)23(29)26-13-21-18-9-5-6-10-19(18)24(2,3)15-27(21)22(28)14-26/h4-12,21H,13-15H2,1-3H3/b16-12+
InChIKeyKHLKEDPDYKZIMZ-FOWTUZBSSA-N
XLogP3.93
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enoyl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one?
The IUPAC name of 2-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enoyl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one (CID 110618251) is 2-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enoyl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enoyl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one?
The canonical SMILES for 2-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enoyl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one is C/C(=C\c1ccccc1F)C(=O)N1CC(=O)N2CC(C)(C)c3ccccc3C2C1.
What is the InChIKey of 2-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enoyl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one?
The InChIKey is KHLKEDPDYKZIMZ-FOWTUZBSSA-N. The full InChI is InChI=1S/C24H25FN2O2/c1-16(12-17-8-4-7-11-20(17)25)23(29)26-13-21-18-9-5-6-10-19(18)24(2,3)15-27(21)22(28)14-26/h4-12,21H,13-15H2,1-3H3/b16-12+.
What are the key properties of 2-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enoyl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one?
2-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enoyl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one has a molecular weight of 392.47 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enoyl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 110618251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).