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

C22H23F2N3O3 — CID 58423948

IUPAC(2'R,5S)-6'-(3,5-difluorophenyl)-2-methyl-2'-[(3R)-oxan-3-yl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
SMILESCN1O[C@]2(C[C@H]([C@@H]3CCCOC3)Oc3ccc(-c4cc(F)cc(F)c4)cc32)N=C1N
InChIInChI=1S/C22H23F2N3O3/c1-27-21(25)26-22(30-27)11-20(14-3-2-6-28-12-14)29-19-5-4-13(9-18(19)22)15-7-16(23)10-17(24)8-15/h4-5,7-10,14,20H,2-3,6,11-12H2,1H3,(H2,25,26)/t14-,20-,22+/m1/s1
InChIKeyZDGABXAMSAKBFL-ZFGLAFRWSA-N
MW415.44 g/mol
LogP3.55
Rot. Bonds2

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

(2'R,5S)-6'-(3,5-difluorophenyl)-2-methyl-2'-[(3R)-oxan-3-yl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine (PubChem CID 58423948) has the molecular formula C22H23F2N3O3 and a molecular weight of 415.44 g/mol. Its IUPAC name is (2'R,5S)-6'-(3,5-difluorophenyl)-2-methyl-2'-[(3R)-oxan-3-yl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine.

Molecular Properties

Compound Name(2'R,5S)-6'-(3,5-difluorophenyl)-2-methyl-2'-[(3R)-oxan-3-yl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
PubChem CID58423948
Molecular FormulaC22H23F2N3O3
Molecular Weight415.44 g/mol
Exact Mass415.17
IUPAC Name(2'R,5S)-6'-(3,5-difluorophenyl)-2-methyl-2'-[(3R)-oxan-3-yl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
SMILESCN1O[C@]2(C[C@H]([C@@H]3CCCOC3)Oc3ccc(-c4cc(F)cc(F)c4)cc32)N=C1N
InChIInChI=1S/C22H23F2N3O3/c1-27-21(25)26-22(30-27)11-20(14-3-2-6-28-12-14)29-19-5-4-13(9-18(19)22)15-7-16(23)10-17(24)8-15/h4-5,7-10,14,20H,2-3,6,11-12H2,1H3,(H2,25,26)/t14-,20-,22+/m1/s1
InChIKeyZDGABXAMSAKBFL-ZFGLAFRWSA-N
XLogP3.55
TPSA69.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2'R,5S)-6'-(3,5-difluorophenyl)-2-methyl-2'-[(3R)-oxan-3-yl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine with MolForge

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Related Compounds

3-[(4aS,10R,10aS)-2'-amino-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile
CID 67950181
CID 90056333
CID 90056333
CID 90056466
CID 90056466
6-(5-Fluoro-2-methoxyphenyl)-5'-methylspiro[2,3-dihydrochromene-4,2'-imidazole]-4'-amine
CID 57384874
3-(3'-amino-2'-methyl-2-(4-(trifluoromethoxy)phenyl)-2'H-spiro[chroman-4,5'-[1,2,4]oxadiazole]-6-yl)benzonitrile
CID 46178811
3-[3-Amino-2-methyl-6'-(2,3,5-trifluorophenyl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol
CID 58423802
2'-(2,2-Dimethyloxan-4-yl)-2-methyl-6'-(2,3,5-trifluorophenyl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
CID 58423819
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
6'-(3-Chloro-5-fluorophenyl)-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
CID 58423843
(3S)-3-[(2'S,5S)-3-amino-6'-(3,5-difluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhex-4-en-1-ol
CID 58423844
CID 58423861
CID 58423861
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

Frequently Asked Questions

What is the IUPAC name of (2'R,5S)-6'-(3,5-difluorophenyl)-2-methyl-2'-[(3R)-oxan-3-yl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
The IUPAC name of (2'R,5S)-6'-(3,5-difluorophenyl)-2-methyl-2'-[(3R)-oxan-3-yl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine (CID 58423948) is (2'R,5S)-6'-(3,5-difluorophenyl)-2-methyl-2'-[(3R)-oxan-3-yl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine.
What is the SMILES notation for (2'R,5S)-6'-(3,5-difluorophenyl)-2-methyl-2'-[(3R)-oxan-3-yl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
The canonical SMILES for (2'R,5S)-6'-(3,5-difluorophenyl)-2-methyl-2'-[(3R)-oxan-3-yl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine is CN1O[C@]2(C[C@H]([C@@H]3CCCOC3)Oc3ccc(-c4cc(F)cc(F)c4)cc32)N=C1N.
What is the InChIKey of (2'R,5S)-6'-(3,5-difluorophenyl)-2-methyl-2'-[(3R)-oxan-3-yl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
The InChIKey is ZDGABXAMSAKBFL-ZFGLAFRWSA-N. The full InChI is InChI=1S/C22H23F2N3O3/c1-27-21(25)26-22(30-27)11-20(14-3-2-6-28-12-14)29-19-5-4-13(9-18(19)22)15-7-16(23)10-17(24)8-15/h4-5,7-10,14,20H,2-3,6,11-12H2,1H3,(H2,25,26)/t14-,20-,22+/m1/s1.
What are the key properties of (2'R,5S)-6'-(3,5-difluorophenyl)-2-methyl-2'-[(3R)-oxan-3-yl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
(2'R,5S)-6'-(3,5-difluorophenyl)-2-methyl-2'-[(3R)-oxan-3-yl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine has a molecular weight of 415.44 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,5S)-6'-(3,5-difluorophenyl)-2-methyl-2'-[(3R)-oxan-3-yl]spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine is sourced from PubChem (CID 58423948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).