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

C16H17F3N2O — CID 58911621

IUPAC(10bR)-9-[(1S,2S)-2-methylcyclopropyl]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
SMILESC[C@H]1C[C@@H]1c1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIInChI=1S/C16H17F3N2O/c1-8-4-10(8)9-5-11-13-7-20-2-3-21(13)15(22)14(11)12(6-9)16(17,18)19/h5-6,8,10,13,20H,2-4,7H2,1H3/t8-,10-,13-/m0/s1
InChIKeyAOBYIIBJEKGDKJ-FWDPORAESA-N
MW310.32 g/mol
LogP2.93
Rot. Bonds1

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

(10bR)-9-[(1S,2S)-2-methylcyclopropyl]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one (PubChem CID 58911621) has the molecular formula C16H17F3N2O and a molecular weight of 310.32 g/mol. Its IUPAC name is (10bR)-9-[(1S,2S)-2-methylcyclopropyl]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one.

Molecular Properties

Compound Name(10bR)-9-[(1S,2S)-2-methylcyclopropyl]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
PubChem CID58911621
Molecular FormulaC16H17F3N2O
Molecular Weight310.32 g/mol
Exact Mass310.13
IUPAC Name(10bR)-9-[(1S,2S)-2-methylcyclopropyl]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
SMILESC[C@H]1C[C@@H]1c1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIInChI=1S/C16H17F3N2O/c1-8-4-10(8)9-5-11-13-7-20-2-3-21(13)15(22)14(11)12(6-9)16(17,18)19/h5-6,8,10,13,20H,2-4,7H2,1H3/t8-,10-,13-/m0/s1
InChIKeyAOBYIIBJEKGDKJ-FWDPORAESA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (10bR)-9-[(1S,2S)-2-methylcyclopropyl]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
The IUPAC name of (10bR)-9-[(1S,2S)-2-methylcyclopropyl]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one (CID 58911621) is (10bR)-9-[(1S,2S)-2-methylcyclopropyl]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one.
What is the SMILES notation for (10bR)-9-[(1S,2S)-2-methylcyclopropyl]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
The canonical SMILES for (10bR)-9-[(1S,2S)-2-methylcyclopropyl]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one is C[C@H]1C[C@@H]1c1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21.
What is the InChIKey of (10bR)-9-[(1S,2S)-2-methylcyclopropyl]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
The InChIKey is AOBYIIBJEKGDKJ-FWDPORAESA-N. The full InChI is InChI=1S/C16H17F3N2O/c1-8-4-10(8)9-5-11-13-7-20-2-3-21(13)15(22)14(11)12(6-9)16(17,18)19/h5-6,8,10,13,20H,2-4,7H2,1H3/t8-,10-,13-/m0/s1.
What are the key properties of (10bR)-9-[(1S,2S)-2-methylcyclopropyl]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
(10bR)-9-[(1S,2S)-2-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 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10bR)-9-[(1S,2S)-2-methylcyclopropyl]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one is sourced from PubChem (CID 58911621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).