2'-amino-6-(3-chloro-5-fluorophenyl)-2,2,3'-trimethylspiro[1,3-dihydronaphthalene-4,5'-imidazole]-4'-one

C21H21ClFN3O — CID 66684067

IUPAC2'-amino-6-(3-chloro-5-fluorophenyl)-2,2,3'-trimethylspiro[1,3-dihydronaphthalene-4,5'-imidazole]-4'-one
SMILESCN1C(=O)C2(CC(C)(C)Cc3ccc(-c4cc(F)cc(Cl)c4)cc32)N=C1N
InChIInChI=1S/C21H21ClFN3O/c1-20(2)10-13-5-4-12(14-6-15(22)9-16(23)7-14)8-17(13)21(11-20)18(27)26(3)19(24)25-21/h4-9H,10-11H2,1-3H3,(H2,24,25)
InChIKeyXCWNHCCHTWHNEC-UHFFFAOYSA-N
MW385.87 g/mol
LogP4.10
Rot. Bonds1

About 2'-amino-6-(3-chloro-5-fluorophenyl)-2,2,3'-trimethylspiro[1,3-dihydronaphthalene-4,5'-imidazole]-4'-one

2'-amino-6-(3-chloro-5-fluorophenyl)-2,2,3'-trimethylspiro[1,3-dihydronaphthalene-4,5'-imidazole]-4'-one (PubChem CID 66684067) has the molecular formula C21H21ClFN3O and a molecular weight of 385.87 g/mol. Its IUPAC name is 2'-amino-6-(3-chloro-5-fluorophenyl)-2,2,3'-trimethylspiro[1,3-dihydronaphthalene-4,5'-imidazole]-4'-one.

Molecular Properties

Compound Name2'-amino-6-(3-chloro-5-fluorophenyl)-2,2,3'-trimethylspiro[1,3-dihydronaphthalene-4,5'-imidazole]-4'-one
PubChem CID66684067
Molecular FormulaC21H21ClFN3O
Molecular Weight385.87 g/mol
Exact Mass385.14
IUPAC Name2'-amino-6-(3-chloro-5-fluorophenyl)-2,2,3'-trimethylspiro[1,3-dihydronaphthalene-4,5'-imidazole]-4'-one
SMILESCN1C(=O)C2(CC(C)(C)Cc3ccc(-c4cc(F)cc(Cl)c4)cc32)N=C1N
InChIInChI=1S/C21H21ClFN3O/c1-20(2)10-13-5-4-12(14-6-15(22)9-16(23)7-14)8-17(13)21(11-20)18(27)26(3)19(24)25-21/h4-9H,10-11H2,1-3H3,(H2,24,25)
InChIKeyXCWNHCCHTWHNEC-UHFFFAOYSA-N
XLogP4.10
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.87
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2'-amino-6-(3-chloro-5-fluorophenyl)-2,2,3'-trimethylspiro[1,3-dihydronaphthalene-4,5'-imidazole]-4'-one?
The IUPAC name of 2'-amino-6-(3-chloro-5-fluorophenyl)-2,2,3'-trimethylspiro[1,3-dihydronaphthalene-4,5'-imidazole]-4'-one (CID 66684067) is 2'-amino-6-(3-chloro-5-fluorophenyl)-2,2,3'-trimethylspiro[1,3-dihydronaphthalene-4,5'-imidazole]-4'-one.
What is the SMILES notation for 2'-amino-6-(3-chloro-5-fluorophenyl)-2,2,3'-trimethylspiro[1,3-dihydronaphthalene-4,5'-imidazole]-4'-one?
The canonical SMILES for 2'-amino-6-(3-chloro-5-fluorophenyl)-2,2,3'-trimethylspiro[1,3-dihydronaphthalene-4,5'-imidazole]-4'-one is CN1C(=O)C2(CC(C)(C)Cc3ccc(-c4cc(F)cc(Cl)c4)cc32)N=C1N.
What is the InChIKey of 2'-amino-6-(3-chloro-5-fluorophenyl)-2,2,3'-trimethylspiro[1,3-dihydronaphthalene-4,5'-imidazole]-4'-one?
The InChIKey is XCWNHCCHTWHNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O/c1-20(2)10-13-5-4-12(14-6-15(22)9-16(23)7-14)8-17(13)21(11-20)18(27)26(3)19(24)25-21/h4-9H,10-11H2,1-3H3,(H2,24,25).
What are the key properties of 2'-amino-6-(3-chloro-5-fluorophenyl)-2,2,3'-trimethylspiro[1,3-dihydronaphthalene-4,5'-imidazole]-4'-one?
2'-amino-6-(3-chloro-5-fluorophenyl)-2,2,3'-trimethylspiro[1,3-dihydronaphthalene-4,5'-imidazole]-4'-one has a molecular weight of 385.87 g/mol, XLogP of 4.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-amino-6-(3-chloro-5-fluorophenyl)-2,2,3'-trimethylspiro[1,3-dihydronaphthalene-4,5'-imidazole]-4'-one is sourced from PubChem (CID 66684067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).