3-[3-amino-6'-(3,5-difluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhexan-1-ol

C24H29F2N3O3 — CID 90797728

IUPAC3-[3-amino-6'-(3,5-difluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhexan-1-ol
SMILESCC(C)CC(CCO)C1CC2(N=C(N)N(C)O2)c2cc(-c3cc(F)cc(F)c3)ccc2O1
InChIInChI=1S/C24H29F2N3O3/c1-14(2)8-16(6-7-30)22-13-24(28-23(27)29(3)32-24)20-11-15(4-5-21(20)31-22)17-9-18(25)12-19(26)10-17/h4-5,9-12,14,16,22,30H,6-8,13H2,1-3H3,(H2,27,28)
InChIKeyZRWSNWUTGGBRPY-UHFFFAOYSA-N
MW445.51 g/mol
LogP4.17
Rot. Bonds6

About 3-[3-amino-6'-(3,5-difluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhexan-1-ol

3-[3-amino-6'-(3,5-difluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhexan-1-ol (PubChem CID 90797728) has the molecular formula C24H29F2N3O3 and a molecular weight of 445.51 g/mol. Its IUPAC name is 3-[3-amino-6'-(3,5-difluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhexan-1-ol.

Molecular Properties

Compound Name3-[3-amino-6'-(3,5-difluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhexan-1-ol
PubChem CID90797728
Molecular FormulaC24H29F2N3O3
Molecular Weight445.51 g/mol
Exact Mass445.22
IUPAC Name3-[3-amino-6'-(3,5-difluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhexan-1-ol
SMILESCC(C)CC(CCO)C1CC2(N=C(N)N(C)O2)c2cc(-c3cc(F)cc(F)c3)ccc2O1
InChIInChI=1S/C24H29F2N3O3/c1-14(2)8-16(6-7-30)22-13-24(28-23(27)29(3)32-24)20-11-15(4-5-21(20)31-22)17-9-18(25)12-19(26)10-17/h4-5,9-12,14,16,22,30H,6-8,13H2,1-3H3,(H2,27,28)
InChIKeyZRWSNWUTGGBRPY-UHFFFAOYSA-N
XLogP4.17
TPSA80.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[3-amino-6'-(3,5-difluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhexan-1-ol with MolForge

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Related Compounds

3-[3-amino-2'-(1-hydroxy-5-methylhex-4-en-3-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]-5-fluorobenzonitrile
CID 58424491
(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
6'-(3-fluorophenyl)-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
CID 58424020
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
2'-amino-6-(3,5-difluorophenyl)-3'-methyl-2-(oxan-3-yl)spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
CID 58424049
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
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
6'-(3-isocyanophenyl)-2-methyl-2'-pyridin-3-ylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
CID 58423824
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
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-2-methyl-2'-pyridin-3-ylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl)benzonitrile
CID 58424550
2'-amino-6-(3-chloro-5-fluorophenyl)-2-(2-methoxybutyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
CID 123916222

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-6'-(3,5-difluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhexan-1-ol?
The IUPAC name of 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) is 3-[3-amino-6'-(3,5-difluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhexan-1-ol.
What is the SMILES notation for 3-[3-amino-6'-(3,5-difluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhexan-1-ol?
The canonical SMILES for 3-[3-amino-6'-(3,5-difluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhexan-1-ol is CC(C)CC(CCO)C1CC2(N=C(N)N(C)O2)c2cc(-c3cc(F)cc(F)c3)ccc2O1.
What is the InChIKey of 3-[3-amino-6'-(3,5-difluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhexan-1-ol?
The InChIKey is ZRWSNWUTGGBRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N3O3/c1-14(2)8-16(6-7-30)22-13-24(28-23(27)29(3)32-24)20-11-15(4-5-21(20)31-22)17-9-18(25)12-19(26)10-17/h4-5,9-12,14,16,22,30H,6-8,13H2,1-3H3,(H2,27,28).
What are the key properties of 3-[3-amino-6'-(3,5-difluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhexan-1-ol?
3-[3-amino-6'-(3,5-difluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhexan-1-ol has a molecular weight of 445.51 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-6'-(3,5-difluorophenyl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-2'-yl]-5-methylhexan-1-ol is sourced from PubChem (CID 90797728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).