9-fluoro-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

C23H23F4N5O2 — CID 46083887

IUPAC9-fluoro-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESO=C(C1CCN(c2nccc(C(F)(F)F)n2)CC1)N1CC(=O)N2CCc3cc(F)ccc3C2C1
InChIInChI=1S/C23H23F4N5O2/c24-16-1-2-17-15(11-16)6-10-32-18(17)12-31(13-20(32)33)21(34)14-4-8-30(9-5-14)22-28-7-3-19(29-22)23(25,26)27/h1-3,7,11,14,18H,4-6,8-10,12-13H2
InChIKeyWXWUIDUZNHTXNU-UHFFFAOYSA-N
MW477.46 g/mol
LogP2.82
Rot. Bonds2

About 9-fluoro-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one

9-fluoro-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (PubChem CID 46083887) has the molecular formula C23H23F4N5O2 and a molecular weight of 477.46 g/mol. Its IUPAC name is 9-fluoro-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name9-fluoro-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
PubChem CID46083887
Molecular FormulaC23H23F4N5O2
Molecular Weight477.46 g/mol
Exact Mass477.18
IUPAC Name9-fluoro-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
SMILESO=C(C1CCN(c2nccc(C(F)(F)F)n2)CC1)N1CC(=O)N2CCc3cc(F)ccc3C2C1
InChIInChI=1S/C23H23F4N5O2/c24-16-1-2-17-15(11-16)6-10-32-18(17)12-31(13-20(32)33)21(34)14-4-8-30(9-5-14)22-28-7-3-19(29-22)23(25,26)27/h1-3,7,11,14,18H,4-6,8-10,12-13H2
InChIKeyWXWUIDUZNHTXNU-UHFFFAOYSA-N
XLogP2.82
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-fluoro-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]-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 9-fluoro-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The IUPAC name of 9-fluoro-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one (CID 46083887) is 9-fluoro-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one.
What is the SMILES notation for 9-fluoro-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The canonical SMILES for 9-fluoro-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is O=C(C1CCN(c2nccc(C(F)(F)F)n2)CC1)N1CC(=O)N2CCc3cc(F)ccc3C2C1.
What is the InChIKey of 9-fluoro-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
The InChIKey is WXWUIDUZNHTXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N5O2/c24-16-1-2-17-15(11-16)6-10-32-18(17)12-31(13-20(32)33)21(34)14-4-8-30(9-5-14)22-28-7-3-19(29-22)23(25,26)27/h1-3,7,11,14,18H,4-6,8-10,12-13H2.
What are the key properties of 9-fluoro-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one?
9-fluoro-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one has a molecular weight of 477.46 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carbonyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 46083887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).