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

C22H24FN3O3 — CID 58424020

IUPAC6'-(3-fluorophenyl)-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
SMILESCN1OC2(CC(C3CCCOC3)Oc3ccc(-c4cccc(F)c4)cc32)N=C1N
InChIInChI=1S/C22H24FN3O3/c1-26-21(24)25-22(29-26)12-20(16-5-3-9-27-13-16)28-19-8-7-15(11-18(19)22)14-4-2-6-17(23)10-14/h2,4,6-8,10-11,16,20H,3,5,9,12-13H2,1H3,(H2,24,25)
InChIKeyHJMVFLICFRZEIQ-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.41
Rot. Bonds2

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

6'-(3-fluorophenyl)-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine (PubChem CID 58424020) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is 6'-(3-fluorophenyl)-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine.

Molecular Properties

Compound Name6'-(3-fluorophenyl)-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
PubChem CID58424020
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name6'-(3-fluorophenyl)-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
SMILESCN1OC2(CC(C3CCCOC3)Oc3ccc(-c4cccc(F)c4)cc32)N=C1N
InChIInChI=1S/C22H24FN3O3/c1-26-21(24)25-22(29-26)12-20(16-5-3-9-27-13-16)28-19-8-7-15(11-18(19)22)14-4-2-6-17(23)10-14/h2,4,6-8,10-11,16,20H,3,5,9,12-13H2,1H3,(H2,24,25)
InChIKeyHJMVFLICFRZEIQ-UHFFFAOYSA-N
XLogP3.41
TPSA69.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2'-amino-6-(3,5-difluorophenyl)-3'-methyl-2-(oxan-3-yl)spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
CID 58424049
(2'R)-6'-(3-chloro-5-fluorophenyl)-2'-[(4R)-2,2-dimethyloxan-4-yl]-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
CID 58423883
3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-5-fluorobenzonitrile
CID 58423915
3-[(2'R,5S)-3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
CID 58424713
6'-(3-aminophenyl)-2'-(3,4-dihydro-1H-isochromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
CID 70239033
2'-(2,2-dimethyloxan-4-yl)-2-methyl-6'-(6-methyl-2-pyridinyl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
CID 91533809
5-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzene-1,3-dicarbonitrile
CID 58423918
3-[(2'S,5R)-3-amino-2'-(3,4-dihydro-2H-chromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
CID 58424834
3-[3-amino-2'-(3,4-dihydro-1H-isochromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
CID 58424799
3-[3-amino-6'-(3,5-difluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhexan-1-ol
CID 90797728
3-[3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-4-methylbenzonitrile
CID 58424742
7'-(3-isocyanophenyl)-2-methyl-3'-phenylspiro[1,2,4-oxadiazole-5,5'-3,4-dihydro-2H-1-benzoxepine]-3-amine
CID 58423855

Frequently Asked Questions

What is the IUPAC name of 6'-(3-fluorophenyl)-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
The IUPAC name of 6'-(3-fluorophenyl)-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine (CID 58424020) is 6'-(3-fluorophenyl)-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'-(3-fluorophenyl)-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
The canonical SMILES for 6'-(3-fluorophenyl)-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine is CN1OC2(CC(C3CCCOC3)Oc3ccc(-c4cccc(F)c4)cc32)N=C1N.
What is the InChIKey of 6'-(3-fluorophenyl)-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
The InChIKey is HJMVFLICFRZEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3/c1-26-21(24)25-22(29-26)12-20(16-5-3-9-27-13-16)28-19-8-7-15(11-18(19)22)14-4-2-6-17(23)10-14/h2,4,6-8,10-11,16,20H,3,5,9,12-13H2,1H3,(H2,24,25).
What are the key properties of 6'-(3-fluorophenyl)-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
6'-(3-fluorophenyl)-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine has a molecular weight of 397.45 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-(3-fluorophenyl)-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine is sourced from PubChem (CID 58424020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).