(11aR)-10-methoxy-6-oxo-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinoline-7-carbonitrile;2,2,2-trifluoroacetic acid

C16H16F3N3O4 — CID 11268735

IUPAC(11aR)-10-methoxy-6-oxo-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinoline-7-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C#N)c2c1C[C@@H]1CNCCN1C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C14H15N3O2.C2HF3O2/c1-19-12-3-2-9(7-15)13-11(12)6-10-8-16-4-5-17(10)14(13)18;3-2(4,5)1(6)7/h2-3,10,16H,4-6,8H2,1H3;(H,6,7)/t10-;/m1./s1
InChIKeyWWVLVRJBUXYXPS-HNCPQSOCSA-N
MW371.32 g/mol
LogP1.17
Rot. Bonds1

About (11aR)-10-methoxy-6-oxo-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinoline-7-carbonitrile;2,2,2-trifluoroacetic acid

(11aR)-10-methoxy-6-oxo-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinoline-7-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 11268735) has the molecular formula C16H16F3N3O4 and a molecular weight of 371.32 g/mol. Its IUPAC name is (11aR)-10-methoxy-6-oxo-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinoline-7-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(11aR)-10-methoxy-6-oxo-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinoline-7-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID11268735
Molecular FormulaC16H16F3N3O4
Molecular Weight371.32 g/mol
Exact Mass371.11
IUPAC Name(11aR)-10-methoxy-6-oxo-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinoline-7-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C#N)c2c1C[C@@H]1CNCCN1C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C14H15N3O2.C2HF3O2/c1-19-12-3-2-9(7-15)13-11(12)6-10-8-16-4-5-17(10)14(13)18;3-2(4,5)1(6)7/h2-3,10,16H,4-6,8H2,1H3;(H,6,7)/t10-;/m1./s1
InChIKeyWWVLVRJBUXYXPS-HNCPQSOCSA-N
XLogP1.17
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (11aR)-10-methoxy-6-oxo-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinoline-7-carbonitrile;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11aR)-10-methoxy-6-oxo-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinoline-7-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of (11aR)-10-methoxy-6-oxo-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinoline-7-carbonitrile;2,2,2-trifluoroacetic acid (CID 11268735) is (11aR)-10-methoxy-6-oxo-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinoline-7-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (11aR)-10-methoxy-6-oxo-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinoline-7-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for (11aR)-10-methoxy-6-oxo-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinoline-7-carbonitrile;2,2,2-trifluoroacetic acid is COc1ccc(C#N)c2c1C[C@@H]1CNCCN1C2=O.O=C(O)C(F)(F)F.
What is the InChIKey of (11aR)-10-methoxy-6-oxo-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinoline-7-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is WWVLVRJBUXYXPS-HNCPQSOCSA-N. The full InChI is InChI=1S/C14H15N3O2.C2HF3O2/c1-19-12-3-2-9(7-15)13-11(12)6-10-8-16-4-5-17(10)14(13)18;3-2(4,5)1(6)7/h2-3,10,16H,4-6,8H2,1H3;(H,6,7)/t10-;/m1./s1.
What are the key properties of (11aR)-10-methoxy-6-oxo-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinoline-7-carbonitrile;2,2,2-trifluoroacetic acid?
(11aR)-10-methoxy-6-oxo-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinoline-7-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 371.32 g/mol, XLogP of 1.17, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11aR)-10-methoxy-6-oxo-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinoline-7-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11268735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).