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

C16H17F3N2O — CID 11233293

IUPAC(10bR)-9-(1-methylcyclopropyl)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
SMILESCC1(c2cc3c(c(C(F)(F)F)c2)C(=O)N2CCNC[C@@H]32)CC1
InChIInChI=1S/C16H17F3N2O/c1-15(2-3-15)9-6-10-12-8-20-4-5-21(12)14(22)13(10)11(7-9)16(17,18)19/h6-7,12,20H,2-5,8H2,1H3/t12-/m0/s1
InChIKeyWJKVURGGNRPOQA-LBPRGKRZSA-N
MW310.32 g/mol
LogP2.86
Rot. Bonds1

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

(10bR)-9-(1-methylcyclopropyl)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one (PubChem CID 11233293) has the molecular formula C16H17F3N2O and a molecular weight of 310.32 g/mol. Its IUPAC name is (10bR)-9-(1-methylcyclopropyl)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one.

Molecular Properties

Compound Name(10bR)-9-(1-methylcyclopropyl)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
PubChem CID11233293
Molecular FormulaC16H17F3N2O
Molecular Weight310.32 g/mol
Exact Mass310.13
IUPAC Name(10bR)-9-(1-methylcyclopropyl)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
SMILESCC1(c2cc3c(c(C(F)(F)F)c2)C(=O)N2CCNC[C@@H]32)CC1
InChIInChI=1S/C16H17F3N2O/c1-15(2-3-15)9-6-10-12-8-20-4-5-21(12)14(22)13(10)11(7-9)16(17,18)19/h6-7,12,20H,2-5,8H2,1H3/t12-/m0/s1
InChIKeyWJKVURGGNRPOQA-LBPRGKRZSA-N
XLogP2.86
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (10bR)-9-(1-methylcyclopropyl)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
The IUPAC name of (10bR)-9-(1-methylcyclopropyl)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one (CID 11233293) is (10bR)-9-(1-methylcyclopropyl)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one.
What is the SMILES notation for (10bR)-9-(1-methylcyclopropyl)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
The canonical SMILES for (10bR)-9-(1-methylcyclopropyl)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one is CC1(c2cc3c(c(C(F)(F)F)c2)C(=O)N2CCNC[C@@H]32)CC1.
What is the InChIKey of (10bR)-9-(1-methylcyclopropyl)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
The InChIKey is WJKVURGGNRPOQA-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17F3N2O/c1-15(2-3-15)9-6-10-12-8-20-4-5-21(12)14(22)13(10)11(7-9)16(17,18)19/h6-7,12,20H,2-5,8H2,1H3/t12-/m0/s1.
What are the key properties of (10bR)-9-(1-methylcyclopropyl)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
(10bR)-9-(1-methylcyclopropyl)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one has a molecular weight of 310.32 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10bR)-9-(1-methylcyclopropyl)-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one is sourced from PubChem (CID 11233293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).