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

C24H27F2N3O3 — CID 58424033

IUPAC6'-(3,5-difluorophenyl)-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
SMILESCN1OC2(CC(C3CCOC(C)(C)C3)Oc3ccc(-c4cc(F)cc(F)c4)cc32)N=C1N
InChIInChI=1S/C24H27F2N3O3/c1-23(2)12-15(6-7-30-23)21-13-24(28-22(27)29(3)32-24)19-10-14(4-5-20(19)31-21)16-8-17(25)11-18(26)9-16/h4-5,8-11,15,21H,6-7,12-13H2,1-3H3,(H2,27,28)
InChIKeyMXNHKJGRTBVBIZ-UHFFFAOYSA-N
MW443.49 g/mol
LogP4.33
Rot. Bonds2

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

6'-(3,5-difluorophenyl)-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine (PubChem CID 58424033) has the molecular formula C24H27F2N3O3 and a molecular weight of 443.49 g/mol. Its IUPAC name is 6'-(3,5-difluorophenyl)-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine.

Molecular Properties

Compound Name6'-(3,5-difluorophenyl)-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
PubChem CID58424033
Molecular FormulaC24H27F2N3O3
Molecular Weight443.49 g/mol
Exact Mass443.20
IUPAC Name6'-(3,5-difluorophenyl)-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
SMILESCN1OC2(CC(C3CCOC(C)(C)C3)Oc3ccc(-c4cc(F)cc(F)c4)cc32)N=C1N
InChIInChI=1S/C24H27F2N3O3/c1-23(2)12-15(6-7-30-23)21-13-24(28-22(27)29(3)32-24)19-10-14(4-5-20(19)31-21)16-8-17(25)11-18(26)9-16/h4-5,8-11,15,21H,6-7,12-13H2,1-3H3,(H2,27,28)
InChIKeyMXNHKJGRTBVBIZ-UHFFFAOYSA-N
XLogP4.33
TPSA69.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6'-(3,5-difluorophenyl)-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
The IUPAC name of 6'-(3,5-difluorophenyl)-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine (CID 58424033) is 6'-(3,5-difluorophenyl)-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine.
What is the SMILES notation for 6'-(3,5-difluorophenyl)-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
The canonical SMILES for 6'-(3,5-difluorophenyl)-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine is CN1OC2(CC(C3CCOC(C)(C)C3)Oc3ccc(-c4cc(F)cc(F)c4)cc32)N=C1N.
What is the InChIKey of 6'-(3,5-difluorophenyl)-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
The InChIKey is MXNHKJGRTBVBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N3O3/c1-23(2)12-15(6-7-30-23)21-13-24(28-22(27)29(3)32-24)19-10-14(4-5-20(19)31-21)16-8-17(25)11-18(26)9-16/h4-5,8-11,15,21H,6-7,12-13H2,1-3H3,(H2,27,28).
What are the key properties of 6'-(3,5-difluorophenyl)-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
6'-(3,5-difluorophenyl)-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine has a molecular weight of 443.49 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-(3,5-difluorophenyl)-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine is sourced from PubChem (CID 58424033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).