(10bR)-9-propan-2-yl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one

C15H17F3N2O — CID 11175045

IUPAC(10bR)-9-propan-2-yl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
SMILESCC(C)c1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIInChI=1S/C15H17F3N2O/c1-8(2)9-5-10-12-7-19-3-4-20(12)14(21)13(10)11(6-9)15(16,17)18/h5-6,8,12,19H,3-4,7H2,1-2H3/t12-/m0/s1
InChIKeyXZWBTHWEZHVQCP-LBPRGKRZSA-N
MW298.31 g/mol
LogP2.93
Rot. Bonds1

About (10bR)-9-propan-2-yl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one

(10bR)-9-propan-2-yl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one (PubChem CID 11175045) has the molecular formula C15H17F3N2O and a molecular weight of 298.31 g/mol. Its IUPAC name is (10bR)-9-propan-2-yl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one.

Molecular Properties

Compound Name(10bR)-9-propan-2-yl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
PubChem CID11175045
Molecular FormulaC15H17F3N2O
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name(10bR)-9-propan-2-yl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
SMILESCC(C)c1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIInChI=1S/C15H17F3N2O/c1-8(2)9-5-10-12-7-19-3-4-20(12)14(21)13(10)11(6-9)15(16,17)18/h5-6,8,12,19H,3-4,7H2,1-2H3/t12-/m0/s1
InChIKeyXZWBTHWEZHVQCP-LBPRGKRZSA-N
XLogP2.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (10bR)-9-propan-2-yl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
The IUPAC name of (10bR)-9-propan-2-yl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one (CID 11175045) is (10bR)-9-propan-2-yl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one.
What is the SMILES notation for (10bR)-9-propan-2-yl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
The canonical SMILES for (10bR)-9-propan-2-yl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one is CC(C)c1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21.
What is the InChIKey of (10bR)-9-propan-2-yl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
The InChIKey is XZWBTHWEZHVQCP-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17F3N2O/c1-8(2)9-5-10-12-7-19-3-4-20(12)14(21)13(10)11(6-9)15(16,17)18/h5-6,8,12,19H,3-4,7H2,1-2H3/t12-/m0/s1.
What are the key properties of (10bR)-9-propan-2-yl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
(10bR)-9-propan-2-yl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one has a molecular weight of 298.31 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10bR)-9-propan-2-yl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one is sourced from PubChem (CID 11175045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).