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

C16H19F3N2O — CID 11187156

IUPAC(10bR)-9-butyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
SMILESCCCCc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIInChI=1S/C16H19F3N2O/c1-2-3-4-10-7-11-13-9-20-5-6-21(13)15(22)14(11)12(8-10)16(17,18)19/h7-8,13,20H,2-6,9H2,1H3/t13-/m0/s1
InChIKeyUDGYHMBUODQQEI-ZDUSSCGKSA-N
MW312.34 g/mol
LogP3.15
Rot. Bonds3

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

(10bR)-9-butyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one (PubChem CID 11187156) has the molecular formula C16H19F3N2O and a molecular weight of 312.34 g/mol. Its IUPAC name is (10bR)-9-butyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one.

Molecular Properties

Compound Name(10bR)-9-butyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
PubChem CID11187156
Molecular FormulaC16H19F3N2O
Molecular Weight312.34 g/mol
Exact Mass312.14
IUPAC Name(10bR)-9-butyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
SMILESCCCCc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21
InChIInChI=1S/C16H19F3N2O/c1-2-3-4-10-7-11-13-9-20-5-6-21(13)15(22)14(11)12(8-10)16(17,18)19/h7-8,13,20H,2-6,9H2,1H3/t13-/m0/s1
InChIKeyUDGYHMBUODQQEI-ZDUSSCGKSA-N
XLogP3.15
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (10bR)-9-butyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
The IUPAC name of (10bR)-9-butyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one (CID 11187156) is (10bR)-9-butyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one.
What is the SMILES notation for (10bR)-9-butyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
The canonical SMILES for (10bR)-9-butyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one is CCCCc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21.
What is the InChIKey of (10bR)-9-butyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
The InChIKey is UDGYHMBUODQQEI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19F3N2O/c1-2-3-4-10-7-11-13-9-20-5-6-21(13)15(22)14(11)12(8-10)16(17,18)19/h7-8,13,20H,2-6,9H2,1H3/t13-/m0/s1.
What are the key properties of (10bR)-9-butyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one?
(10bR)-9-butyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one has a molecular weight of 312.34 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10bR)-9-butyl-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one is sourced from PubChem (CID 11187156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).