2'-amino-6-(3-chloro-5-fluorophenyl)-2-(2-methoxybutyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one

C23H25ClFN3O3 — CID 123916222

IUPAC2'-amino-6-(3-chloro-5-fluorophenyl)-2-(2-methoxybutyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
SMILESCCC(CC1CC2(N=C(N)N(C)C2=O)c2cc(-c3cc(F)cc(Cl)c3)ccc2O1)OC
InChIInChI=1S/C23H25ClFN3O3/c1-4-17(30-3)11-18-12-23(21(29)28(2)22(26)27-23)19-9-13(5-6-20(19)31-18)14-7-15(24)10-16(25)8-14/h5-10,17-18H,4,11-12H2,1-3H3,(H2,26,27)
InChIKeyFJQNZAFCDYQFCZ-UHFFFAOYSA-N
MW445.92 g/mol
LogP4.09
Rot. Bonds5

About 2'-amino-6-(3-chloro-5-fluorophenyl)-2-(2-methoxybutyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one

2'-amino-6-(3-chloro-5-fluorophenyl)-2-(2-methoxybutyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one (PubChem CID 123916222) has the molecular formula C23H25ClFN3O3 and a molecular weight of 445.92 g/mol. Its IUPAC name is 2'-amino-6-(3-chloro-5-fluorophenyl)-2-(2-methoxybutyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one.

Molecular Properties

Compound Name2'-amino-6-(3-chloro-5-fluorophenyl)-2-(2-methoxybutyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
PubChem CID123916222
Molecular FormulaC23H25ClFN3O3
Molecular Weight445.92 g/mol
Exact Mass445.16
IUPAC Name2'-amino-6-(3-chloro-5-fluorophenyl)-2-(2-methoxybutyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
SMILESCCC(CC1CC2(N=C(N)N(C)C2=O)c2cc(-c3cc(F)cc(Cl)c3)ccc2O1)OC
InChIInChI=1S/C23H25ClFN3O3/c1-4-17(30-3)11-18-12-23(21(29)28(2)22(26)27-23)19-9-13(5-6-20(19)31-18)14-7-15(24)10-16(25)8-14/h5-10,17-18H,4,11-12H2,1-3H3,(H2,26,27)
InChIKeyFJQNZAFCDYQFCZ-UHFFFAOYSA-N
XLogP4.09
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.92
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2'-amino-6-(3-chloro-5-fluorophenyl)-2-ethyl-2,3'-dimethylspiro[1,3-dihydronaphthalene-4,5'-imidazole]-4'-one
CID 123965637
(4aS,9aR)-2'-amino-7-(3-chloro-5-fluorophenyl)-3'-methylspiro[1,2,3,4,4a,9a-hexahydroxanthene-9,5'-imidazole]-4'-one
CID 56949032
(2S,4S)-2'-amino-6-(3,4-dimethoxyphenyl)-3'-methyl-2-(propoxymethyl)spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
CID 143944297
N-[[2'-amino-6-(3-chloro-5-fluorophenyl)-1',2-dimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-2-yl]methyl]-N-methylmethanimidamide
CID 123742003
2'-amino-6-(3,5-difluorophenyl)-3'-methyl-2-(oxan-3-yl)spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
CID 58424049
(2R,4S)-2'-amino-6-(6-chloro-2-pyridinyl)-2-(3-methoxypropyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
CID 143944483
(2S,4S)-2'-amino-2-(3-methoxypropyl)-3'-methyl-6-[3-(trifluoromethyl)phenyl]spiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
CID 70236220
(4aS,10S,10aR)-2'-amino-8-(3-chloro-5-fluorophenyl)-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazole]-4'-one
CID 56948073
2'-amino-2-(2,2-dimethyloxan-4-yl)-6-[3-fluoro-5-(trifluoromethyl)phenyl]-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
CID 58424446
CID 56948919
CID 56948919
3-[2'-amino-2-(2,2-dimethyloxan-4-yl)-1'-methyl-5'-oxospiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]-5-chlorobenzonitrile
CID 58424038
3-[2'-amino-1'-methyl-5'-oxo-2-(propoxymethyl)spiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl]-4-methylbenzonitrile
CID 143944294

Frequently Asked Questions

What is the IUPAC name of 2'-amino-6-(3-chloro-5-fluorophenyl)-2-(2-methoxybutyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one?
The IUPAC name of 2'-amino-6-(3-chloro-5-fluorophenyl)-2-(2-methoxybutyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one (CID 123916222) is 2'-amino-6-(3-chloro-5-fluorophenyl)-2-(2-methoxybutyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one.
What is the SMILES notation for 2'-amino-6-(3-chloro-5-fluorophenyl)-2-(2-methoxybutyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one?
The canonical SMILES for 2'-amino-6-(3-chloro-5-fluorophenyl)-2-(2-methoxybutyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one is CCC(CC1CC2(N=C(N)N(C)C2=O)c2cc(-c3cc(F)cc(Cl)c3)ccc2O1)OC.
What is the InChIKey of 2'-amino-6-(3-chloro-5-fluorophenyl)-2-(2-methoxybutyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one?
The InChIKey is FJQNZAFCDYQFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O3/c1-4-17(30-3)11-18-12-23(21(29)28(2)22(26)27-23)19-9-13(5-6-20(19)31-18)14-7-15(24)10-16(25)8-14/h5-10,17-18H,4,11-12H2,1-3H3,(H2,26,27).
What are the key properties of 2'-amino-6-(3-chloro-5-fluorophenyl)-2-(2-methoxybutyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one?
2'-amino-6-(3-chloro-5-fluorophenyl)-2-(2-methoxybutyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one has a molecular weight of 445.92 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-amino-6-(3-chloro-5-fluorophenyl)-2-(2-methoxybutyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one is sourced from PubChem (CID 123916222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).