6'-(4-fluoro-3-isocyanophenyl)-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine

C24H19FN4O2 — CID 58424363

IUPAC6'-(4-fluoro-3-isocyanophenyl)-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
SMILES[C-]#[N+]c1cc(-c2ccc3c(c2)C2(CC(c4ccccc4)O3)N=C(N)N(C)O2)ccc1F
InChIInChI=1S/C24H19FN4O2/c1-27-20-13-17(8-10-19(20)25)16-9-11-21-18(12-16)24(28-23(26)29(2)31-24)14-22(30-21)15-6-4-3-5-7-15/h3-13,22H,14H2,2H3,(H2,26,28)
InChIKeyUDJIHLLFDXVGTI-UHFFFAOYSA-N
MW414.44 g/mol
LogP4.91
Rot. Bonds2

About 6'-(4-fluoro-3-isocyanophenyl)-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine

6'-(4-fluoro-3-isocyanophenyl)-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine (PubChem CID 58424363) has the molecular formula C24H19FN4O2 and a molecular weight of 414.44 g/mol. Its IUPAC name is 6'-(4-fluoro-3-isocyanophenyl)-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine.

Molecular Properties

Compound Name6'-(4-fluoro-3-isocyanophenyl)-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
PubChem CID58424363
Molecular FormulaC24H19FN4O2
Molecular Weight414.44 g/mol
Exact Mass414.15
IUPAC Name6'-(4-fluoro-3-isocyanophenyl)-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
SMILES[C-]#[N+]c1cc(-c2ccc3c(c2)C2(CC(c4ccccc4)O3)N=C(N)N(C)O2)ccc1F
InChIInChI=1S/C24H19FN4O2/c1-27-20-13-17(8-10-19(20)25)16-9-11-21-18(12-16)24(28-23(26)29(2)31-24)14-22(30-21)15-6-4-3-5-7-15/h3-13,22H,14H2,2H3,(H2,26,28)
InChIKeyUDJIHLLFDXVGTI-UHFFFAOYSA-N
XLogP4.91
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6'-(4-fluoro-3-isocyanophenyl)-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
The IUPAC name of 6'-(4-fluoro-3-isocyanophenyl)-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine (CID 58424363) is 6'-(4-fluoro-3-isocyanophenyl)-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine.
What is the SMILES notation for 6'-(4-fluoro-3-isocyanophenyl)-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
The canonical SMILES for 6'-(4-fluoro-3-isocyanophenyl)-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine is [C-]#[N+]c1cc(-c2ccc3c(c2)C2(CC(c4ccccc4)O3)N=C(N)N(C)O2)ccc1F.
What is the InChIKey of 6'-(4-fluoro-3-isocyanophenyl)-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
The InChIKey is UDJIHLLFDXVGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O2/c1-27-20-13-17(8-10-19(20)25)16-9-11-21-18(12-16)24(28-23(26)29(2)31-24)14-22(30-21)15-6-4-3-5-7-15/h3-13,22H,14H2,2H3,(H2,26,28).
What are the key properties of 6'-(4-fluoro-3-isocyanophenyl)-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
6'-(4-fluoro-3-isocyanophenyl)-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine has a molecular weight of 414.44 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-(4-fluoro-3-isocyanophenyl)-2-methyl-2'-phenylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine is sourced from PubChem (CID 58424363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).