4-[[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine;2,2,2-trifluoroacetic acid

C20H29F3N4O3 — CID 127021381

IUPAC4-[[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(N2C[C@H]3CCC[C@@H](CN4CCOCC4)[C@H]3C2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O.C2HF3O2/c1-14-5-6-18(20-19-14)22-12-16-4-2-3-15(17(16)13-22)11-21-7-9-23-10-8-21;3-2(4,5)1(6)7/h5-6,15-17H,2-4,7-13H2,1H3;(H,6,7)/t15-,16+,17+;/m0./s1
InChIKeyIEKAUUVADFXPSM-NINZUIERSA-N
MW430.47 g/mol
LogP2.60
Rot. Bonds3

About 4-[[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine;2,2,2-trifluoroacetic acid

4-[[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine;2,2,2-trifluoroacetic acid (PubChem CID 127021381) has the molecular formula C20H29F3N4O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is 4-[[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine;2,2,2-trifluoroacetic acid
PubChem CID127021381
Molecular FormulaC20H29F3N4O3
Molecular Weight430.47 g/mol
Exact Mass430.22
IUPAC Name4-[[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(N2C[C@H]3CCC[C@@H](CN4CCOCC4)[C@H]3C2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O.C2HF3O2/c1-14-5-6-18(20-19-14)22-12-16-4-2-3-15(17(16)13-22)11-21-7-9-23-10-8-21;3-2(4,5)1(6)7/h5-6,15-17H,2-4,7-13H2,1H3;(H,6,7)/t15-,16+,17+;/m0./s1
InChIKeyIEKAUUVADFXPSM-NINZUIERSA-N
XLogP2.60
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine;2,2,2-trifluoroacetic acid (CID 127021381) is 4-[[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine;2,2,2-trifluoroacetic acid is Cc1ccc(N2C[C@H]3CCC[C@@H](CN4CCOCC4)[C@H]3C2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine;2,2,2-trifluoroacetic acid?
The InChIKey is IEKAUUVADFXPSM-NINZUIERSA-N. The full InChI is InChI=1S/C18H28N4O.C2HF3O2/c1-14-5-6-18(20-19-14)22-12-16-4-2-3-15(17(16)13-22)11-21-7-9-23-10-8-21;3-2(4,5)1(6)7/h5-6,15-17H,2-4,7-13H2,1H3;(H,6,7)/t15-,16+,17+;/m0./s1.
What are the key properties of 4-[[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine;2,2,2-trifluoroacetic acid?
4-[[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine;2,2,2-trifluoroacetic acid has a molecular weight of 430.47 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aR,4R,7aS)-2-(6-methylpyridazin-3-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]morpholine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).