9-[(1S,2R)-2-methylcyclopropyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol

C16H17F3N2O — CID 91011773

IUPAC9-[(1S,2R)-2-methylcyclopropyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
SMILESC[C@@H]1C[C@@H]1c1cc(C(F)(F)F)c2c(O)n3c(c2c1)CNCC3
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/h5-6,8,10,20,22H,2-4,7H2,1H3/t8-,10+/m1/s1
InChIKeyRDRCMKDMUOQONC-SCZZXKLOSA-N
MW310.32 g/mol
LogP3.59
Rot. Bonds1

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

9-[(1S,2R)-2-methylcyclopropyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol (PubChem CID 91011773) has the molecular formula C16H17F3N2O and a molecular weight of 310.32 g/mol. Its IUPAC name is 9-[(1S,2R)-2-methylcyclopropyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol.

Molecular Properties

Compound Name9-[(1S,2R)-2-methylcyclopropyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
PubChem CID91011773
Molecular FormulaC16H17F3N2O
Molecular Weight310.32 g/mol
Exact Mass310.13
IUPAC Name9-[(1S,2R)-2-methylcyclopropyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
SMILESC[C@@H]1C[C@@H]1c1cc(C(F)(F)F)c2c(O)n3c(c2c1)CNCC3
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/h5-6,8,10,20,22H,2-4,7H2,1H3/t8-,10+/m1/s1
InChIKeyRDRCMKDMUOQONC-SCZZXKLOSA-N
XLogP3.59
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 9-[(1S,2R)-2-methylcyclopropyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol with MolForge

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Related Compounds

9-(2-Methyl-4-methylsulfonylphenyl)-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
CID 90695188
7-Fluoro-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
CID 90697577
9-Ethenyl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
CID 90720398
(1S)-1-propyl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
CID 90723862
(1S)-1-methyl-9-propan-2-yl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
CID 90731220
9-(2-Methylprop-1-enyl)-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
CID 90737444
(1R)-1-propyl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
CID 90743796
9-Cyclopentyl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
CID 90746592
9-Phenyl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
CID 90769493
9-(1-Methylcyclopropyl)-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
CID 90774260
(3R)-3-methyl-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
CID 90780220
9-(4-Chlorophenyl)-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol
CID 90795051

Frequently Asked Questions

What is the IUPAC name of 9-[(1S,2R)-2-methylcyclopropyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol?
The IUPAC name of 9-[(1S,2R)-2-methylcyclopropyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol (CID 91011773) is 9-[(1S,2R)-2-methylcyclopropyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol.
What is the SMILES notation for 9-[(1S,2R)-2-methylcyclopropyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol?
The canonical SMILES for 9-[(1S,2R)-2-methylcyclopropyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol is C[C@@H]1C[C@@H]1c1cc(C(F)(F)F)c2c(O)n3c(c2c1)CNCC3.
What is the InChIKey of 9-[(1S,2R)-2-methylcyclopropyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol?
The InChIKey is RDRCMKDMUOQONC-SCZZXKLOSA-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/h5-6,8,10,20,22H,2-4,7H2,1H3/t8-,10+/m1/s1.
What are the key properties of 9-[(1S,2R)-2-methylcyclopropyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol?
9-[(1S,2R)-2-methylcyclopropyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol has a molecular weight of 310.32 g/mol, XLogP of 3.59, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1S,2R)-2-methylcyclopropyl]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[1,2-b]isoindol-6-ol is sourced from PubChem (CID 91011773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).