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

C22H24BrN3O2 — CID 91092630

IUPAC6'-bromo-2-methyl-2'-(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
SMILESCc1ccc2c(c1)CCCC2C1CC2(N=C(N)N(C)O2)c2cc(Br)ccc2O1
InChIInChI=1S/C22H24BrN3O2/c1-13-6-8-16-14(10-13)4-3-5-17(16)20-12-22(25-21(24)26(2)28-22)18-11-15(23)7-9-19(18)27-20/h6-11,17,20H,3-5,12H2,1-2H3,(H2,24,25)
InChIKeyZCWBWUYPBOTZLG-UHFFFAOYSA-N
MW442.36 g/mol
LogP4.37
Rot. Bonds1

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

6'-bromo-2-methyl-2'-(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine (PubChem CID 91092630) has the molecular formula C22H24BrN3O2 and a molecular weight of 442.36 g/mol. Its IUPAC name is 6'-bromo-2-methyl-2'-(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine.

Molecular Properties

Compound Name6'-bromo-2-methyl-2'-(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
PubChem CID91092630
Molecular FormulaC22H24BrN3O2
Molecular Weight442.36 g/mol
Exact Mass441.11
IUPAC Name6'-bromo-2-methyl-2'-(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
SMILESCc1ccc2c(c1)CCCC2C1CC2(N=C(N)N(C)O2)c2cc(Br)ccc2O1
InChIInChI=1S/C22H24BrN3O2/c1-13-6-8-16-14(10-13)4-3-5-17(16)20-12-22(25-21(24)26(2)28-22)18-11-15(23)7-9-19(18)27-20/h6-11,17,20H,3-5,12H2,1-2H3,(H2,24,25)
InChIKeyZCWBWUYPBOTZLG-UHFFFAOYSA-N
XLogP4.37
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
3'-bromo-2-methyl-7'-phenylspiro[1,2,4-oxadiazole-5,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-3-amine
CID 143944606
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-[(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
6'-(3-fluorophenyl)-2-methyl-2'-(oxan-3-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine
CID 58424020
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
2,10'-dimethylspiro[1,2,4-oxadiazole-5,8'-4,5,6,7-tetrahydro-1,3-benzodioxecine]-3-amine
CID 91584029
6'-bromo-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;6'-(6-chloro-2-pyridinyl)-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine;2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 159783200
3-[(2S)-2'-amino-1'-methyl-5'-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-yl)spiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]benzonitrile
CID 58423975
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
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
(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

Frequently Asked Questions

What is the IUPAC name of 6'-bromo-2-methyl-2'-(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
The IUPAC name of 6'-bromo-2-methyl-2'-(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine (CID 91092630) is 6'-bromo-2-methyl-2'-(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine.
What is the SMILES notation for 6'-bromo-2-methyl-2'-(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
The canonical SMILES for 6'-bromo-2-methyl-2'-(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine is Cc1ccc2c(c1)CCCC2C1CC2(N=C(N)N(C)O2)c2cc(Br)ccc2O1.
What is the InChIKey of 6'-bromo-2-methyl-2'-(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
The InChIKey is ZCWBWUYPBOTZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O2/c1-13-6-8-16-14(10-13)4-3-5-17(16)20-12-22(25-21(24)26(2)28-22)18-11-15(23)7-9-19(18)27-20/h6-11,17,20H,3-5,12H2,1-2H3,(H2,24,25).
What are the key properties of 6'-bromo-2-methyl-2'-(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine?
6'-bromo-2-methyl-2'-(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine has a molecular weight of 442.36 g/mol, XLogP of 4.37, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-bromo-2-methyl-2'-(6-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)spiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-3-amine is sourced from PubChem (CID 91092630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).