2'-amino-10-(3-chlorophenyl)-3'-methylspiro[3,4,6,7-tetrahydro-2H-1,5-benzodioxecine-8,5'-imidazole]-4'-one

C21H22ClN3O3 — CID 91141040

IUPAC2'-amino-10-(3-chlorophenyl)-3'-methylspiro[3,4,6,7-tetrahydro-2H-1,5-benzodioxecine-8,5'-imidazole]-4'-one
SMILESCN1C(=O)C2(CCOCCCOc3ccc(-c4cccc(Cl)c4)cc32)N=C1N
InChIInChI=1S/C21H22ClN3O3/c1-25-19(26)21(24-20(25)23)8-11-27-9-3-10-28-18-7-6-15(13-17(18)21)14-4-2-5-16(22)12-14/h2,4-7,12-13H,3,8-11H2,1H3,(H2,23,24)
InChIKeySVAPSLPFHTVKQB-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.18
Rot. Bonds1

About 2'-amino-10-(3-chlorophenyl)-3'-methylspiro[3,4,6,7-tetrahydro-2H-1,5-benzodioxecine-8,5'-imidazole]-4'-one

2'-amino-10-(3-chlorophenyl)-3'-methylspiro[3,4,6,7-tetrahydro-2H-1,5-benzodioxecine-8,5'-imidazole]-4'-one (PubChem CID 91141040) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 2'-amino-10-(3-chlorophenyl)-3'-methylspiro[3,4,6,7-tetrahydro-2H-1,5-benzodioxecine-8,5'-imidazole]-4'-one.

Molecular Properties

Compound Name2'-amino-10-(3-chlorophenyl)-3'-methylspiro[3,4,6,7-tetrahydro-2H-1,5-benzodioxecine-8,5'-imidazole]-4'-one
PubChem CID91141040
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name2'-amino-10-(3-chlorophenyl)-3'-methylspiro[3,4,6,7-tetrahydro-2H-1,5-benzodioxecine-8,5'-imidazole]-4'-one
SMILESCN1C(=O)C2(CCOCCCOc3ccc(-c4cccc(Cl)c4)cc32)N=C1N
InChIInChI=1S/C21H22ClN3O3/c1-25-19(26)21(24-20(25)23)8-11-27-9-3-10-28-18-7-6-15(13-17(18)21)14-4-2-5-16(22)12-14/h2,4-7,12-13H,3,8-11H2,1H3,(H2,23,24)
InChIKeySVAPSLPFHTVKQB-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 ≤ 500399.88
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2'-amino-10-(3-chlorophenyl)-3'-methylspiro[3,4,6,7-tetrahydro-2H-1,5-benzodioxecine-8,5'-imidazole]-4'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2'-amino-10-(3-chlorophenyl)-3'-methylspiro[3,4,6,7-tetrahydro-2H-1,5-benzodioxecine-8,5'-imidazole]-4'-one?
The IUPAC name of 2'-amino-10-(3-chlorophenyl)-3'-methylspiro[3,4,6,7-tetrahydro-2H-1,5-benzodioxecine-8,5'-imidazole]-4'-one (CID 91141040) is 2'-amino-10-(3-chlorophenyl)-3'-methylspiro[3,4,6,7-tetrahydro-2H-1,5-benzodioxecine-8,5'-imidazole]-4'-one.
What is the SMILES notation for 2'-amino-10-(3-chlorophenyl)-3'-methylspiro[3,4,6,7-tetrahydro-2H-1,5-benzodioxecine-8,5'-imidazole]-4'-one?
The canonical SMILES for 2'-amino-10-(3-chlorophenyl)-3'-methylspiro[3,4,6,7-tetrahydro-2H-1,5-benzodioxecine-8,5'-imidazole]-4'-one is CN1C(=O)C2(CCOCCCOc3ccc(-c4cccc(Cl)c4)cc32)N=C1N.
What is the InChIKey of 2'-amino-10-(3-chlorophenyl)-3'-methylspiro[3,4,6,7-tetrahydro-2H-1,5-benzodioxecine-8,5'-imidazole]-4'-one?
The InChIKey is SVAPSLPFHTVKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-25-19(26)21(24-20(25)23)8-11-27-9-3-10-28-18-7-6-15(13-17(18)21)14-4-2-5-16(22)12-14/h2,4-7,12-13H,3,8-11H2,1H3,(H2,23,24).
What are the key properties of 2'-amino-10-(3-chlorophenyl)-3'-methylspiro[3,4,6,7-tetrahydro-2H-1,5-benzodioxecine-8,5'-imidazole]-4'-one?
2'-amino-10-(3-chlorophenyl)-3'-methylspiro[3,4,6,7-tetrahydro-2H-1,5-benzodioxecine-8,5'-imidazole]-4'-one has a molecular weight of 399.88 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-10-(3-chlorophenyl)-3'-methylspiro[3,4,6,7-tetrahydro-2H-1,5-benzodioxecine-8,5'-imidazole]-4'-one is sourced from PubChem (CID 91141040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).