(4aS,8aR)-6-benzyl-2,2-dideuterio-3,8,8-trimethyl-1,3,4a,5,7,8a-hexahydro-1,6-naphthyridin-1-ium-4-one;2,2,2-trifluoroacetate

C20H27F3N2O3 — CID 11811503

IUPAC(4aS,8aR)-6-benzyl-2,2-dideuterio-3,8,8-trimethyl-1,3,4a,5,7,8a-hexahydro-1,6-naphthyridin-1-ium-4-one;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[2H]C1([2H])[NH2+][C@@H]2[C@H](CN(Cc3ccccc3)CC2(C)C)C(=O)C1C
InChIInChI=1S/C18H26N2O.C2HF3O2/c1-13-9-19-17-15(16(13)21)11-20(12-18(17,2)3)10-14-7-5-4-6-8-14;3-2(4,5)1(6)7/h4-8,13,15,17,19H,9-12H2,1-3H3;(H,6,7)/t13?,15-,17-;/m1./s1/i9D2;
InChIKeyFAMWOWLMPUBLTF-MLSFQHPDSA-N
MW402.45 g/mol
LogP0.59
Rot. Bonds2

About (4aS,8aR)-6-benzyl-2,2-dideuterio-3,8,8-trimethyl-1,3,4a,5,7,8a-hexahydro-1,6-naphthyridin-1-ium-4-one;2,2,2-trifluoroacetate

(4aS,8aR)-6-benzyl-2,2-dideuterio-3,8,8-trimethyl-1,3,4a,5,7,8a-hexahydro-1,6-naphthyridin-1-ium-4-one;2,2,2-trifluoroacetate (PubChem CID 11811503) has the molecular formula C20H27F3N2O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is (4aS,8aR)-6-benzyl-2,2-dideuterio-3,8,8-trimethyl-1,3,4a,5,7,8a-hexahydro-1,6-naphthyridin-1-ium-4-one;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(4aS,8aR)-6-benzyl-2,2-dideuterio-3,8,8-trimethyl-1,3,4a,5,7,8a-hexahydro-1,6-naphthyridin-1-ium-4-one;2,2,2-trifluoroacetate
PubChem CID11811503
Molecular FormulaC20H27F3N2O3
Molecular Weight402.45 g/mol
Exact Mass402.21
IUPAC Name(4aS,8aR)-6-benzyl-2,2-dideuterio-3,8,8-trimethyl-1,3,4a,5,7,8a-hexahydro-1,6-naphthyridin-1-ium-4-one;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[2H]C1([2H])[NH2+][C@@H]2[C@H](CN(Cc3ccccc3)CC2(C)C)C(=O)C1C
InChIInChI=1S/C18H26N2O.C2HF3O2/c1-13-9-19-17-15(16(13)21)11-20(12-18(17,2)3)10-14-7-5-4-6-8-14;3-2(4,5)1(6)7/h4-8,13,15,17,19H,9-12H2,1-3H3;(H,6,7)/t13?,15-,17-;/m1./s1/i9D2;
InChIKeyFAMWOWLMPUBLTF-MLSFQHPDSA-N
XLogP0.59
TPSA77.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-6-benzyl-2,2-dideuterio-3,8,8-trimethyl-1,3,4a,5,7,8a-hexahydro-1,6-naphthyridin-1-ium-4-one;2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-benzyl-2,2-dideuterio-3,8,8-trimethyl-1,3,4a,5,7,8a-hexahydro-1,6-naphthyridin-1-ium-4-one;2,2,2-trifluoroacetate?
The IUPAC name of (4aS,8aR)-6-benzyl-2,2-dideuterio-3,8,8-trimethyl-1,3,4a,5,7,8a-hexahydro-1,6-naphthyridin-1-ium-4-one;2,2,2-trifluoroacetate (CID 11811503) is (4aS,8aR)-6-benzyl-2,2-dideuterio-3,8,8-trimethyl-1,3,4a,5,7,8a-hexahydro-1,6-naphthyridin-1-ium-4-one;2,2,2-trifluoroacetate.
What is the SMILES notation for (4aS,8aR)-6-benzyl-2,2-dideuterio-3,8,8-trimethyl-1,3,4a,5,7,8a-hexahydro-1,6-naphthyridin-1-ium-4-one;2,2,2-trifluoroacetate?
The canonical SMILES for (4aS,8aR)-6-benzyl-2,2-dideuterio-3,8,8-trimethyl-1,3,4a,5,7,8a-hexahydro-1,6-naphthyridin-1-ium-4-one;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.[2H]C1([2H])[NH2+][C@@H]2[C@H](CN(Cc3ccccc3)CC2(C)C)C(=O)C1C.
What is the InChIKey of (4aS,8aR)-6-benzyl-2,2-dideuterio-3,8,8-trimethyl-1,3,4a,5,7,8a-hexahydro-1,6-naphthyridin-1-ium-4-one;2,2,2-trifluoroacetate?
The InChIKey is FAMWOWLMPUBLTF-MLSFQHPDSA-N. The full InChI is InChI=1S/C18H26N2O.C2HF3O2/c1-13-9-19-17-15(16(13)21)11-20(12-18(17,2)3)10-14-7-5-4-6-8-14;3-2(4,5)1(6)7/h4-8,13,15,17,19H,9-12H2,1-3H3;(H,6,7)/t13?,15-,17-;/m1./s1/i9D2;.
What are the key properties of (4aS,8aR)-6-benzyl-2,2-dideuterio-3,8,8-trimethyl-1,3,4a,5,7,8a-hexahydro-1,6-naphthyridin-1-ium-4-one;2,2,2-trifluoroacetate?
(4aS,8aR)-6-benzyl-2,2-dideuterio-3,8,8-trimethyl-1,3,4a,5,7,8a-hexahydro-1,6-naphthyridin-1-ium-4-one;2,2,2-trifluoroacetate has a molecular weight of 402.45 g/mol, XLogP of 0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-benzyl-2,2-dideuterio-3,8,8-trimethyl-1,3,4a,5,7,8a-hexahydro-1,6-naphthyridin-1-ium-4-one;2,2,2-trifluoroacetate is sourced from PubChem (CID 11811503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).