6'-(2,4-difluoro-3-isocyanophenyl)-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine

C23H22F2N4O3 — CID 58423830

IUPAC6'-(2,4-difluoro-3-isocyanophenyl)-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
SMILES[C-]#[N+]c1c(F)ccc(-c2ccc3c(c2)C2(CC(C4CCCOC4)O3)N=C(N)N(C)O2)c1F
InChIInChI=1S/C23H22F2N4O3/c1-27-21-17(24)7-6-15(20(21)25)13-5-8-18-16(10-13)23(28-22(26)29(2)32-23)11-19(31-18)14-4-3-9-30-12-14/h5-8,10,14,19H,3-4,9,11-12H2,2H3,(H2,26,28)
InChIKeyJJAGMFJWNUAWGI-UHFFFAOYSA-N
MW440.45 g/mol
LogP4.10
Rot. Bonds2

About 6'-(2,4-difluoro-3-isocyanophenyl)-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine

6'-(2,4-difluoro-3-isocyanophenyl)-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine (PubChem CID 58423830) has the molecular formula C23H22F2N4O3 and a molecular weight of 440.45 g/mol. Its IUPAC name is 6'-(2,4-difluoro-3-isocyanophenyl)-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine.

Molecular Properties

Compound Name6'-(2,4-difluoro-3-isocyanophenyl)-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
PubChem CID58423830
Molecular FormulaC23H22F2N4O3
Molecular Weight440.45 g/mol
Exact Mass440.17
IUPAC Name6'-(2,4-difluoro-3-isocyanophenyl)-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
SMILES[C-]#[N+]c1c(F)ccc(-c2ccc3c(c2)C2(CC(C4CCCOC4)O3)N=C(N)N(C)O2)c1F
InChIInChI=1S/C23H22F2N4O3/c1-27-21-17(24)7-6-15(20(21)25)13-5-8-18-16(10-13)23(28-22(26)29(2)32-23)11-19(31-18)14-4-3-9-30-12-14/h5-8,10,14,19H,3-4,9,11-12H2,2H3,(H2,26,28)
InChIKeyJJAGMFJWNUAWGI-UHFFFAOYSA-N
XLogP4.10
TPSA73.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 54.10
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 6'-(2,4-difluoro-3-isocyanophenyl)-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
The IUPAC name of 6'-(2,4-difluoro-3-isocyanophenyl)-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine (CID 58423830) is 6'-(2,4-difluoro-3-isocyanophenyl)-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine.
What is the SMILES notation for 6'-(2,4-difluoro-3-isocyanophenyl)-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
The canonical SMILES for 6'-(2,4-difluoro-3-isocyanophenyl)-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine is [C-]#[N+]c1c(F)ccc(-c2ccc3c(c2)C2(CC(C4CCCOC4)O3)N=C(N)N(C)O2)c1F.
What is the InChIKey of 6'-(2,4-difluoro-3-isocyanophenyl)-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
The InChIKey is JJAGMFJWNUAWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O3/c1-27-21-17(24)7-6-15(20(21)25)13-5-8-18-16(10-13)23(28-22(26)29(2)32-23)11-19(31-18)14-4-3-9-30-12-14/h5-8,10,14,19H,3-4,9,11-12H2,2H3,(H2,26,28).
What are the key properties of 6'-(2,4-difluoro-3-isocyanophenyl)-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
6'-(2,4-difluoro-3-isocyanophenyl)-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine has a molecular weight of 440.45 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-(2,4-difluoro-3-isocyanophenyl)-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine is sourced from PubChem (CID 58423830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).