(1S)-1-[3-(methylamino)propyl]-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid

C21H21FN2O5 — CID 131708896

IUPAC(1S)-1-[3-(methylamino)propyl]-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid
SMILESO=C(O)C(=O)O.[2H]c1c([2H])c([C@]2(CCCNC)OCc3cc(C#N)ccc32)c([2H])c([2H])c1F
InChIInChI=1S/C19H19FN2O.C2H2O4/c1-22-10-2-9-19(16-4-6-17(20)7-5-16)18-8-3-14(12-21)11-15(18)13-23-19;3-1(4)2(5)6/h3-8,11,22H,2,9-10,13H2,1H3;(H,3,4)(H,5,6)/t19-;/m0./s1/i4D,5D,6D,7D;
InChIKeyKIBDQJQSZZNPGM-JYMLUIOSSA-N
MW404.43 g/mol
LogP2.63
Rot. Bonds5

About (1S)-1-[3-(methylamino)propyl]-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid

(1S)-1-[3-(methylamino)propyl]-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid (PubChem CID 131708896) has the molecular formula C21H21FN2O5 and a molecular weight of 404.43 g/mol. Its IUPAC name is (1S)-1-[3-(methylamino)propyl]-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid.

Molecular Properties

Compound Name(1S)-1-[3-(methylamino)propyl]-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid
PubChem CID131708896
Molecular FormulaC21H21FN2O5
Molecular Weight404.43 g/mol
Exact Mass404.17
IUPAC Name(1S)-1-[3-(methylamino)propyl]-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid
SMILESO=C(O)C(=O)O.[2H]c1c([2H])c([C@]2(CCCNC)OCc3cc(C#N)ccc32)c([2H])c([2H])c1F
InChIInChI=1S/C19H19FN2O.C2H2O4/c1-22-10-2-9-19(16-4-6-17(20)7-5-16)18-8-3-14(12-21)11-15(18)13-23-19;3-1(4)2(5)6/h3-8,11,22H,2,9-10,13H2,1H3;(H,3,4)(H,5,6)/t19-;/m0./s1/i4D,5D,6D,7D;
InChIKeyKIBDQJQSZZNPGM-JYMLUIOSSA-N
XLogP2.63
TPSA119.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(methylamino)propyl]-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid?
The IUPAC name of (1S)-1-[3-(methylamino)propyl]-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid (CID 131708896) is (1S)-1-[3-(methylamino)propyl]-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid.
What is the SMILES notation for (1S)-1-[3-(methylamino)propyl]-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid?
The canonical SMILES for (1S)-1-[3-(methylamino)propyl]-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid is O=C(O)C(=O)O.[2H]c1c([2H])c([C@]2(CCCNC)OCc3cc(C#N)ccc32)c([2H])c([2H])c1F.
What is the InChIKey of (1S)-1-[3-(methylamino)propyl]-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid?
The InChIKey is KIBDQJQSZZNPGM-JYMLUIOSSA-N. The full InChI is InChI=1S/C19H19FN2O.C2H2O4/c1-22-10-2-9-19(16-4-6-17(20)7-5-16)18-8-3-14(12-21)11-15(18)13-23-19;3-1(4)2(5)6/h3-8,11,22H,2,9-10,13H2,1H3;(H,3,4)(H,5,6)/t19-;/m0./s1/i4D,5D,6D,7D;.
What are the key properties of (1S)-1-[3-(methylamino)propyl]-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid?
(1S)-1-[3-(methylamino)propyl]-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid has a molecular weight of 404.43 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(methylamino)propyl]-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid is sourced from PubChem (CID 131708896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).