6-bromo-5'-methyl-2-(oxan-3-yl)spiro[2,3-dihydrochromene-4,2'-imidazole]-4'-amine

C17H20BrN3O2 — CID 57386155

IUPAC6-bromo-5'-methyl-2-(oxan-3-yl)spiro[2,3-dihydrochromene-4,2'-imidazole]-4'-amine
SMILESCC1=NC2(CC(C3CCCOC3)Oc3ccc(Br)cc32)N=C1N
InChIInChI=1S/C17H20BrN3O2/c1-10-16(19)21-17(20-10)8-15(11-3-2-6-22-9-11)23-14-5-4-12(18)7-13(14)17/h4-5,7,11,15H,2-3,6,8-9H2,1H3,(H2,19,21)
InChIKeyONKRKKQEVGYQDK-UHFFFAOYSA-N
MW378.27 g/mol
LogP3.01
Rot. Bonds1

About 6-bromo-5'-methyl-2-(oxan-3-yl)spiro[2,3-dihydrochromene-4,2'-imidazole]-4'-amine

6-bromo-5'-methyl-2-(oxan-3-yl)spiro[2,3-dihydrochromene-4,2'-imidazole]-4'-amine (PubChem CID 57386155) has the molecular formula C17H20BrN3O2 and a molecular weight of 378.27 g/mol. Its IUPAC name is 6-bromo-5'-methyl-2-(oxan-3-yl)spiro[2,3-dihydrochromene-4,2'-imidazole]-4'-amine.

Molecular Properties

Compound Name6-bromo-5'-methyl-2-(oxan-3-yl)spiro[2,3-dihydrochromene-4,2'-imidazole]-4'-amine
PubChem CID57386155
Molecular FormulaC17H20BrN3O2
Molecular Weight378.27 g/mol
Exact Mass377.07
IUPAC Name6-bromo-5'-methyl-2-(oxan-3-yl)spiro[2,3-dihydrochromene-4,2'-imidazole]-4'-amine
SMILESCC1=NC2(CC(C3CCCOC3)Oc3ccc(Br)cc32)N=C1N
InChIInChI=1S/C17H20BrN3O2/c1-10-16(19)21-17(20-10)8-15(11-3-2-6-22-9-11)23-14-5-4-12(18)7-13(14)17/h4-5,7,11,15H,2-3,6,8-9H2,1H3,(H2,19,21)
InChIKeyONKRKKQEVGYQDK-UHFFFAOYSA-N
XLogP3.01
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5'-methyl-2-(oxan-3-yl)spiro[2,3-dihydrochromene-4,2'-imidazole]-4'-amine?
The IUPAC name of 6-bromo-5'-methyl-2-(oxan-3-yl)spiro[2,3-dihydrochromene-4,2'-imidazole]-4'-amine (CID 57386155) is 6-bromo-5'-methyl-2-(oxan-3-yl)spiro[2,3-dihydrochromene-4,2'-imidazole]-4'-amine.
What is the SMILES notation for 6-bromo-5'-methyl-2-(oxan-3-yl)spiro[2,3-dihydrochromene-4,2'-imidazole]-4'-amine?
The canonical SMILES for 6-bromo-5'-methyl-2-(oxan-3-yl)spiro[2,3-dihydrochromene-4,2'-imidazole]-4'-amine is CC1=NC2(CC(C3CCCOC3)Oc3ccc(Br)cc32)N=C1N.
What is the InChIKey of 6-bromo-5'-methyl-2-(oxan-3-yl)spiro[2,3-dihydrochromene-4,2'-imidazole]-4'-amine?
The InChIKey is ONKRKKQEVGYQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O2/c1-10-16(19)21-17(20-10)8-15(11-3-2-6-22-9-11)23-14-5-4-12(18)7-13(14)17/h4-5,7,11,15H,2-3,6,8-9H2,1H3,(H2,19,21).
What are the key properties of 6-bromo-5'-methyl-2-(oxan-3-yl)spiro[2,3-dihydrochromene-4,2'-imidazole]-4'-amine?
6-bromo-5'-methyl-2-(oxan-3-yl)spiro[2,3-dihydrochromene-4,2'-imidazole]-4'-amine has a molecular weight of 378.27 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5'-methyl-2-(oxan-3-yl)spiro[2,3-dihydrochromene-4,2'-imidazole]-4'-amine is sourced from PubChem (CID 57386155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).