2'-(2,2-dimethyloxan-4-yl)-6'-(2-fluoro-5-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine

C25H27FN4O3 — CID 58423866

IUPAC2'-(2,2-dimethyloxan-4-yl)-6'-(2-fluoro-5-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
SMILES[C-]#[N+]c1ccc(F)c(-c2ccc3c(c2)C2(CC(C4CCOC(C)(C)C4)O3)N=C(N)N(C)O2)c1
InChIInChI=1S/C25H27FN4O3/c1-24(2)13-16(9-10-31-24)22-14-25(29-23(27)30(4)33-25)19-11-15(5-8-21(19)32-22)18-12-17(28-3)6-7-20(18)26/h5-8,11-12,16,22H,9-10,13-14H2,1-2,4H3,(H2,27,29)
InChIKeyRMYAKLFJEHTLOG-UHFFFAOYSA-N
MW450.51 g/mol
LogP4.74
Rot. Bonds2

About 2'-(2,2-dimethyloxan-4-yl)-6'-(2-fluoro-5-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine

2'-(2,2-dimethyloxan-4-yl)-6'-(2-fluoro-5-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine (PubChem CID 58423866) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is 2'-(2,2-dimethyloxan-4-yl)-6'-(2-fluoro-5-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine.

Molecular Properties

Compound Name2'-(2,2-dimethyloxan-4-yl)-6'-(2-fluoro-5-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
PubChem CID58423866
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC Name2'-(2,2-dimethyloxan-4-yl)-6'-(2-fluoro-5-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
SMILES[C-]#[N+]c1ccc(F)c(-c2ccc3c(c2)C2(CC(C4CCOC(C)(C)C4)O3)N=C(N)N(C)O2)c1
InChIInChI=1S/C25H27FN4O3/c1-24(2)13-16(9-10-31-24)22-14-25(29-23(27)30(4)33-25)19-11-15(5-8-21(19)32-22)18-12-17(28-3)6-7-20(18)26/h5-8,11-12,16,22H,9-10,13-14H2,1-2,4H3,(H2,27,29)
InChIKeyRMYAKLFJEHTLOG-UHFFFAOYSA-N
XLogP4.74
TPSA73.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2'-(2,2-dimethyloxan-4-yl)-6'-(2-fluoro-5-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
The IUPAC name of 2'-(2,2-dimethyloxan-4-yl)-6'-(2-fluoro-5-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine (CID 58423866) is 2'-(2,2-dimethyloxan-4-yl)-6'-(2-fluoro-5-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine.
What is the SMILES notation for 2'-(2,2-dimethyloxan-4-yl)-6'-(2-fluoro-5-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
The canonical SMILES for 2'-(2,2-dimethyloxan-4-yl)-6'-(2-fluoro-5-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine is [C-]#[N+]c1ccc(F)c(-c2ccc3c(c2)C2(CC(C4CCOC(C)(C)C4)O3)N=C(N)N(C)O2)c1.
What is the InChIKey of 2'-(2,2-dimethyloxan-4-yl)-6'-(2-fluoro-5-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
The InChIKey is RMYAKLFJEHTLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-24(2)13-16(9-10-31-24)22-14-25(29-23(27)30(4)33-25)19-11-15(5-8-21(19)32-22)18-12-17(28-3)6-7-20(18)26/h5-8,11-12,16,22H,9-10,13-14H2,1-2,4H3,(H2,27,29).
What are the key properties of 2'-(2,2-dimethyloxan-4-yl)-6'-(2-fluoro-5-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
2'-(2,2-dimethyloxan-4-yl)-6'-(2-fluoro-5-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine has a molecular weight of 450.51 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(2,2-dimethyloxan-4-yl)-6'-(2-fluoro-5-isocyanophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine is sourced from PubChem (CID 58423866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).