(1S)-1-methyl-9-propan-2-yl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol

C16H19F3N2O — CID 90731220

IUPAC(1S)-1-methyl-9-propan-2-yl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
SMILESCC(C)c1cc(C(F)(F)F)c2c(O)n3c(c2c1)[C@H](C)NCC3
InChIInChI=1S/C16H19F3N2O/c1-8(2)10-6-11-13(12(7-10)16(17,18)19)15(22)21-5-4-20-9(3)14(11)21/h6-9,20,22H,4-5H2,1-3H3/t9-/m0/s1
InChIKeyKSJLYBRNHKFENU-VIFPVBQESA-N
MW312.34 g/mol
LogP4.15
Rot. Bonds1

About (1S)-1-methyl-9-propan-2-yl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol

(1S)-1-methyl-9-propan-2-yl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol (PubChem CID 90731220) has the molecular formula C16H19F3N2O and a molecular weight of 312.34 g/mol. Its IUPAC name is (1S)-1-methyl-9-propan-2-yl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol.

Molecular Properties

Compound Name(1S)-1-methyl-9-propan-2-yl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
PubChem CID90731220
Molecular FormulaC16H19F3N2O
Molecular Weight312.34 g/mol
Exact Mass312.14
IUPAC Name(1S)-1-methyl-9-propan-2-yl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
SMILESCC(C)c1cc(C(F)(F)F)c2c(O)n3c(c2c1)[C@H](C)NCC3
InChIInChI=1S/C16H19F3N2O/c1-8(2)10-6-11-13(12(7-10)16(17,18)19)15(22)21-5-4-20-9(3)14(11)21/h6-9,20,22H,4-5H2,1-3H3/t9-/m0/s1
InChIKeyKSJLYBRNHKFENU-VIFPVBQESA-N
XLogP4.15
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-methyl-9-propan-2-yl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol?
The IUPAC name of (1S)-1-methyl-9-propan-2-yl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol (CID 90731220) is (1S)-1-methyl-9-propan-2-yl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol.
What is the SMILES notation for (1S)-1-methyl-9-propan-2-yl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol?
The canonical SMILES for (1S)-1-methyl-9-propan-2-yl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol is CC(C)c1cc(C(F)(F)F)c2c(O)n3c(c2c1)[C@H](C)NCC3.
What is the InChIKey of (1S)-1-methyl-9-propan-2-yl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol?
The InChIKey is KSJLYBRNHKFENU-VIFPVBQESA-N. The full InChI is InChI=1S/C16H19F3N2O/c1-8(2)10-6-11-13(12(7-10)16(17,18)19)15(22)21-5-4-20-9(3)14(11)21/h6-9,20,22H,4-5H2,1-3H3/t9-/m0/s1.
What are the key properties of (1S)-1-methyl-9-propan-2-yl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol?
(1S)-1-methyl-9-propan-2-yl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol has a molecular weight of 312.34 g/mol, XLogP of 4.15, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-methyl-9-propan-2-yl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol is sourced from PubChem (CID 90731220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).