(11bR)-N-[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine

C18H20F3N5O — CID 118912077

IUPAC(11bR)-N-[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine
SMILESCOc1cc(Nc2ccc3c(c2)CCN2CCNC[C@@H]32)nc(C(F)(F)F)n1
InChIInChI=1S/C18H20F3N5O/c1-27-16-9-15(24-17(25-16)18(19,20)21)23-12-2-3-13-11(8-12)4-6-26-7-5-22-10-14(13)26/h2-3,8-9,14,22H,4-7,10H2,1H3,(H,23,24,25)/t14-/m0/s1
InChIKeyBLVBOMXSGUAWEZ-AWEZNQCLSA-N
MW379.39 g/mol
LogP2.75
Rot. Bonds3

About (11bR)-N-[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine

(11bR)-N-[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine (PubChem CID 118912077) has the molecular formula C18H20F3N5O and a molecular weight of 379.39 g/mol. Its IUPAC name is (11bR)-N-[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine.

Molecular Properties

Compound Name(11bR)-N-[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine
PubChem CID118912077
Molecular FormulaC18H20F3N5O
Molecular Weight379.39 g/mol
Exact Mass379.16
IUPAC Name(11bR)-N-[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine
SMILESCOc1cc(Nc2ccc3c(c2)CCN2CCNC[C@@H]32)nc(C(F)(F)F)n1
InChIInChI=1S/C18H20F3N5O/c1-27-16-9-15(24-17(25-16)18(19,20)21)23-12-2-3-13-11(8-12)4-6-26-7-5-22-10-14(13)26/h2-3,8-9,14,22H,4-7,10H2,1H3,(H,23,24,25)/t14-/m0/s1
InChIKeyBLVBOMXSGUAWEZ-AWEZNQCLSA-N
XLogP2.75
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (11bR)-N-[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (11bR)-N-[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine?
The IUPAC name of (11bR)-N-[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine (CID 118912077) is (11bR)-N-[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine.
What is the SMILES notation for (11bR)-N-[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine?
The canonical SMILES for (11bR)-N-[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine is COc1cc(Nc2ccc3c(c2)CCN2CCNC[C@@H]32)nc(C(F)(F)F)n1.
What is the InChIKey of (11bR)-N-[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine?
The InChIKey is BLVBOMXSGUAWEZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20F3N5O/c1-27-16-9-15(24-17(25-16)18(19,20)21)23-12-2-3-13-11(8-12)4-6-26-7-5-22-10-14(13)26/h2-3,8-9,14,22H,4-7,10H2,1H3,(H,23,24,25)/t14-/m0/s1.
What are the key properties of (11bR)-N-[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine?
(11bR)-N-[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine has a molecular weight of 379.39 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11bR)-N-[6-methoxy-2-(trifluoromethyl)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine is sourced from PubChem (CID 118912077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).