2-(1,2,2,3,3,4,5,5,6,6-decadeuterio-4-methylcyclohexanecarbonyl)-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

C20H25FN2O2 — CID 88535395

IUPAC2-(1,2,2,3,3,4,5,5,6,6-decadeuterio-4-methylcyclohexanecarbonyl)-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILES[2H]C1([2H])C([2H])([2H])C([2H])(C(=O)N2CC(=O)N3CCc4ccc(F)cc4C3C2)C([2H])([2H])C([2H])([2H])C1([2H])C
InChIInChI=1S/C20H25FN2O2/c1-13-2-4-15(5-3-13)20(25)22-11-18-17-10-16(21)7-6-14(17)8-9-23(18)19(24)12-22/h6-7,10,13,15,18H,2-5,8-9,11-12H2,1H3/i2D2,3D2,4D2,5D2,13D,15D
InChIKeyVNVZPCKOHOWRRO-ZKINZSRRSA-N
MW354.49 g/mol
LogP2.92
Rot. Bonds1

About 2-(1,2,2,3,3,4,5,5,6,6-decadeuterio-4-methylcyclohexanecarbonyl)-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

2-(1,2,2,3,3,4,5,5,6,6-decadeuterio-4-methylcyclohexanecarbonyl)-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (PubChem CID 88535395) has the molecular formula C20H25FN2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is 2-(1,2,2,3,3,4,5,5,6,6-decadeuterio-4-methylcyclohexanecarbonyl)-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-(1,2,2,3,3,4,5,5,6,6-decadeuterio-4-methylcyclohexanecarbonyl)-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
PubChem CID88535395
Molecular FormulaC20H25FN2O2
Molecular Weight354.49 g/mol
Exact Mass354.25
IUPAC Name2-(1,2,2,3,3,4,5,5,6,6-decadeuterio-4-methylcyclohexanecarbonyl)-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILES[2H]C1([2H])C([2H])([2H])C([2H])(C(=O)N2CC(=O)N3CCc4ccc(F)cc4C3C2)C([2H])([2H])C([2H])([2H])C1([2H])C
InChIInChI=1S/C20H25FN2O2/c1-13-2-4-15(5-3-13)20(25)22-11-18-17-10-16(21)7-6-14(17)8-9-23(18)19(24)12-22/h6-7,10,13,15,18H,2-5,8-9,11-12H2,1H3/i2D2,3D2,4D2,5D2,13D,15D
InChIKeyVNVZPCKOHOWRRO-ZKINZSRRSA-N
XLogP2.92
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(1,2,2,3,3,4,5,5,6,6-decadeuterio-4-methylcyclohexanecarbonyl)-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,2,3,3,4,5,5,6,6-decadeuterio-4-methylcyclohexanecarbonyl)-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The IUPAC name of 2-(1,2,2,3,3,4,5,5,6,6-decadeuterio-4-methylcyclohexanecarbonyl)-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (CID 88535395) is 2-(1,2,2,3,3,4,5,5,6,6-decadeuterio-4-methylcyclohexanecarbonyl)-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-(1,2,2,3,3,4,5,5,6,6-decadeuterio-4-methylcyclohexanecarbonyl)-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The canonical SMILES for 2-(1,2,2,3,3,4,5,5,6,6-decadeuterio-4-methylcyclohexanecarbonyl)-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is [2H]C1([2H])C([2H])([2H])C([2H])(C(=O)N2CC(=O)N3CCc4ccc(F)cc4C3C2)C([2H])([2H])C([2H])([2H])C1([2H])C.
What is the InChIKey of 2-(1,2,2,3,3,4,5,5,6,6-decadeuterio-4-methylcyclohexanecarbonyl)-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The InChIKey is VNVZPCKOHOWRRO-ZKINZSRRSA-N. The full InChI is InChI=1S/C20H25FN2O2/c1-13-2-4-15(5-3-13)20(25)22-11-18-17-10-16(21)7-6-14(17)8-9-23(18)19(24)12-22/h6-7,10,13,15,18H,2-5,8-9,11-12H2,1H3/i2D2,3D2,4D2,5D2,13D,15D.
What are the key properties of 2-(1,2,2,3,3,4,5,5,6,6-decadeuterio-4-methylcyclohexanecarbonyl)-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
2-(1,2,2,3,3,4,5,5,6,6-decadeuterio-4-methylcyclohexanecarbonyl)-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one has a molecular weight of 354.49 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,2,3,3,4,5,5,6,6-decadeuterio-4-methylcyclohexanecarbonyl)-10-fluoro-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 88535395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).