2'-amino-3'-methyl-10-(3-methylphenyl)spiro[4,5,6,7-tetrahydro-1,3-benzodioxecine-8,5'-imidazole]-4'-one

C22H25N3O3 — CID 91360728

IUPAC2'-amino-3'-methyl-10-(3-methylphenyl)spiro[4,5,6,7-tetrahydro-1,3-benzodioxecine-8,5'-imidazole]-4'-one
SMILESCc1cccc(-c2ccc3c(c2)C2(CCCCOCO3)N=C(N)N(C)C2=O)c1
InChIInChI=1S/C22H25N3O3/c1-15-6-5-7-16(12-15)17-8-9-19-18(13-17)22(10-3-4-11-27-14-28-19)20(26)25(2)21(23)24-22/h5-9,12-13H,3-4,10-11,14H2,1-2H3,(H2,23,24)
InChIKeyBYSCXLLPHVYDHQ-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.18
Rot. Bonds1

About 2'-amino-3'-methyl-10-(3-methylphenyl)spiro[4,5,6,7-tetrahydro-1,3-benzodioxecine-8,5'-imidazole]-4'-one

2'-amino-3'-methyl-10-(3-methylphenyl)spiro[4,5,6,7-tetrahydro-1,3-benzodioxecine-8,5'-imidazole]-4'-one (PubChem CID 91360728) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2'-amino-3'-methyl-10-(3-methylphenyl)spiro[4,5,6,7-tetrahydro-1,3-benzodioxecine-8,5'-imidazole]-4'-one.

Molecular Properties

Compound Name2'-amino-3'-methyl-10-(3-methylphenyl)spiro[4,5,6,7-tetrahydro-1,3-benzodioxecine-8,5'-imidazole]-4'-one
PubChem CID91360728
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name2'-amino-3'-methyl-10-(3-methylphenyl)spiro[4,5,6,7-tetrahydro-1,3-benzodioxecine-8,5'-imidazole]-4'-one
SMILESCc1cccc(-c2ccc3c(c2)C2(CCCCOCO3)N=C(N)N(C)C2=O)c1
InChIInChI=1S/C22H25N3O3/c1-15-6-5-7-16(12-15)17-8-9-19-18(13-17)22(10-3-4-11-27-14-28-19)20(26)25(2)21(23)24-22/h5-9,12-13H,3-4,10-11,14H2,1-2H3,(H2,23,24)
InChIKeyBYSCXLLPHVYDHQ-UHFFFAOYSA-N
XLogP3.18
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2'-amino-3'-methyl-10-(3-methylphenyl)spiro[4,5,6,7-tetrahydro-1,3-benzodioxecine-8,5'-imidazole]-4'-one?
The IUPAC name of 2'-amino-3'-methyl-10-(3-methylphenyl)spiro[4,5,6,7-tetrahydro-1,3-benzodioxecine-8,5'-imidazole]-4'-one (CID 91360728) is 2'-amino-3'-methyl-10-(3-methylphenyl)spiro[4,5,6,7-tetrahydro-1,3-benzodioxecine-8,5'-imidazole]-4'-one.
What is the SMILES notation for 2'-amino-3'-methyl-10-(3-methylphenyl)spiro[4,5,6,7-tetrahydro-1,3-benzodioxecine-8,5'-imidazole]-4'-one?
The canonical SMILES for 2'-amino-3'-methyl-10-(3-methylphenyl)spiro[4,5,6,7-tetrahydro-1,3-benzodioxecine-8,5'-imidazole]-4'-one is Cc1cccc(-c2ccc3c(c2)C2(CCCCOCO3)N=C(N)N(C)C2=O)c1.
What is the InChIKey of 2'-amino-3'-methyl-10-(3-methylphenyl)spiro[4,5,6,7-tetrahydro-1,3-benzodioxecine-8,5'-imidazole]-4'-one?
The InChIKey is BYSCXLLPHVYDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-15-6-5-7-16(12-15)17-8-9-19-18(13-17)22(10-3-4-11-27-14-28-19)20(26)25(2)21(23)24-22/h5-9,12-13H,3-4,10-11,14H2,1-2H3,(H2,23,24).
What are the key properties of 2'-amino-3'-methyl-10-(3-methylphenyl)spiro[4,5,6,7-tetrahydro-1,3-benzodioxecine-8,5'-imidazole]-4'-one?
2'-amino-3'-methyl-10-(3-methylphenyl)spiro[4,5,6,7-tetrahydro-1,3-benzodioxecine-8,5'-imidazole]-4'-one has a molecular weight of 379.46 g/mol, XLogP of 3.18, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-amino-3'-methyl-10-(3-methylphenyl)spiro[4,5,6,7-tetrahydro-1,3-benzodioxecine-8,5'-imidazole]-4'-one is sourced from PubChem (CID 91360728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).