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

C13H10F3N3O — CID 58911573

IUPAC(10bR)-9-isocyano-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
SMILES[C-]#[N+]c1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIInChI=1S/C13H10F3N3O/c1-17-7-4-8-10-6-18-2-3-19(10)12(20)11(8)9(5-7)13(14,15)16/h4-5,10,18H,2-3,6H2/t10-/m0/s1
InChIKeyVBHAJYPNVXNVFR-JTQLQIEISA-N
MW281.24 g/mol
LogP2.36
Rot. Bonds

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

(10bR)-9-isocyano-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one (PubChem CID 58911573) has the molecular formula C13H10F3N3O and a molecular weight of 281.24 g/mol. Its IUPAC name is (10bR)-9-isocyano-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one.

Molecular Properties

Compound Name(10bR)-9-isocyano-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
PubChem CID58911573
Molecular FormulaC13H10F3N3O
Molecular Weight281.24 g/mol
Exact Mass281.08
IUPAC Name(10bR)-9-isocyano-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
SMILES[C-]#[N+]c1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIInChI=1S/C13H10F3N3O/c1-17-7-4-8-10-6-18-2-3-19(10)12(20)11(8)9(5-7)13(14,15)16/h4-5,10,18H,2-3,6H2/t10-/m0/s1
InChIKeyVBHAJYPNVXNVFR-JTQLQIEISA-N
XLogP2.36
TPSA36.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10bR)-9-isocyano-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
The IUPAC name of (10bR)-9-isocyano-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one (CID 58911573) is (10bR)-9-isocyano-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one.
What is the SMILES notation for (10bR)-9-isocyano-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
The canonical SMILES for (10bR)-9-isocyano-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one is [C-]#[N+]c1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21.
What is the InChIKey of (10bR)-9-isocyano-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
The InChIKey is VBHAJYPNVXNVFR-JTQLQIEISA-N. The full InChI is InChI=1S/C13H10F3N3O/c1-17-7-4-8-10-6-18-2-3-19(10)12(20)11(8)9(5-7)13(14,15)16/h4-5,10,18H,2-3,6H2/t10-/m0/s1.
What are the key properties of (10bR)-9-isocyano-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
(10bR)-9-isocyano-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one has a molecular weight of 281.24 g/mol, XLogP of 2.36, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10bR)-9-isocyano-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one is sourced from PubChem (CID 58911573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).