(2R,4S)-2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(2S,4S)-2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-3'-methyl-2'-methylsulfanyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one

C55H49Br3N8O6S — CID 159265357

IUPAC(2R,4S)-2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(2S,4S)-2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-3'-methyl-2'-methylsulfanyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
SMILESCN1C(=O)[C@@]2(C[C@@H](c3ccccc3)Oc3ccc(Br)cc32)N=C1N.CN1C(=O)[C@@]2(C[C@H](c3ccccc3)Oc3ccc(Br)cc32)N=C1N.CSC1=NC2(CC(c3ccccc3)Oc3ccc(Br)cc32)C(=O)N1C
InChIInChI=1S/C19H17BrN2O2S.2C18H16BrN3O2/c1-22-17(23)19(21-18(22)25-2)11-16(12-6-4-3-5-7-12)24-15-9-8-13(20)10-14(15)19;2*1-22-16(23)18(21-17(22)20)10-15(11-5-3-2-4-6-11)24-14-8-7-12(19)9-13(14)18/h3-10,16H,11H2,1-2H3;2*2-9,15H,10H2,1H3,(H2,20,21)/t;15-,18+;15-,18-/m.10/s1
InChIKeyKXAKDQTYSZPAAJ-RLNWLDABSA-N
MW1189.83 g/mol
LogP10.27
Rot. Bonds3

About (2R,4S)-2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(2S,4S)-2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-3'-methyl-2'-methylsulfanyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one

(2R,4S)-2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(2S,4S)-2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-3'-methyl-2'-methylsulfanyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one (PubChem CID 159265357) has the molecular formula C55H49Br3N8O6S and a molecular weight of 1189.83 g/mol. Its IUPAC name is (2R,4S)-2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(2S,4S)-2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-3'-methyl-2'-methylsulfanyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one.

Molecular Properties

Compound Name(2R,4S)-2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(2S,4S)-2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-3'-methyl-2'-methylsulfanyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
PubChem CID159265357
Molecular FormulaC55H49Br3N8O6S
Molecular Weight1189.83 g/mol
Exact Mass1186.10
IUPAC Name(2R,4S)-2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(2S,4S)-2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-3'-methyl-2'-methylsulfanyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
SMILESCN1C(=O)[C@@]2(C[C@@H](c3ccccc3)Oc3ccc(Br)cc32)N=C1N.CN1C(=O)[C@@]2(C[C@H](c3ccccc3)Oc3ccc(Br)cc32)N=C1N.CSC1=NC2(CC(c3ccccc3)Oc3ccc(Br)cc32)C(=O)N1C
InChIInChI=1S/C19H17BrN2O2S.2C18H16BrN3O2/c1-22-17(23)19(21-18(22)25-2)11-16(12-6-4-3-5-7-12)24-15-9-8-13(20)10-14(15)19;2*1-22-16(23)18(21-17(22)20)10-15(11-5-3-2-4-6-11)24-14-8-7-12(19)9-13(14)18/h3-10,16H,11H2,1-2H3;2*2-9,15H,10H2,1H3,(H2,20,21)/t;15-,18+;15-,18-/m.10/s1
InChIKeyKXAKDQTYSZPAAJ-RLNWLDABSA-N
XLogP10.27
TPSA177.74 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001189.83
LogP ≤ 510.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (2R,4S)-2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(2S,4S)-2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-3'-methyl-2'-methylsulfanyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one with MolForge

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Related Compounds

2'-amino-6-bromo-2-(3-chlorophenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-2-(3-chlorophenyl)-3'-methyl-2'-methylsulfanylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
CID 160847081
2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(3-propanoylphenyl)boronic acid
CID 123873643
2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)benzonitrile;(2-cyanophenyl)boronic acid
CID 159883497
2-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)benzonitrile
CID 58424375
2'-amino-3'-methyl-6-[4-(methylaminomethyl)phenyl]-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;formaldehyde
CID 143944589
5-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)pyridine-3-carbonitrile
CID 46178646
N-[[3-(2'-amino-1'-methyl-5'-oxo-2-phenylspiro[2,3-dihydrochromene-4,4'-imidazole]-6-yl)phenyl]methyl]acetamide
CID 67385010
2'-amino-6-bromo-3'-(cyclohexylmethyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-3'-(cyclohexylmethyl)-2'-(cyclohexylmethylsulfanyl)-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;diazenyl(iodo)diazene
CID 158080779
2'-amino-6-bromo-2-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2'-amino-6-(3-isocyanophenyl)-2-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(3-isocyanophenyl)boronic acid
CID 160924595
CID 158015033
CID 158015033
2'-amino-6-bromo-2-(5-methoxy-5-methylhexan-3-yl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one
CID 143944410
2-amino-6,7-di(ethylidene)-3-methyl-9-phenyl-8-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one
CID 91572064

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(2S,4S)-2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-3'-methyl-2'-methylsulfanyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one?
The IUPAC name of (2R,4S)-2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(2S,4S)-2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-3'-methyl-2'-methylsulfanyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one (CID 159265357) is (2R,4S)-2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(2S,4S)-2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-3'-methyl-2'-methylsulfanyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one.
What is the SMILES notation for (2R,4S)-2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(2S,4S)-2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-3'-methyl-2'-methylsulfanyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one?
The canonical SMILES for (2R,4S)-2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(2S,4S)-2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-3'-methyl-2'-methylsulfanyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one is CN1C(=O)[C@@]2(C[C@@H](c3ccccc3)Oc3ccc(Br)cc32)N=C1N.CN1C(=O)[C@@]2(C[C@H](c3ccccc3)Oc3ccc(Br)cc32)N=C1N.CSC1=NC2(CC(c3ccccc3)Oc3ccc(Br)cc32)C(=O)N1C.
What is the InChIKey of (2R,4S)-2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(2S,4S)-2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-3'-methyl-2'-methylsulfanyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one?
The InChIKey is KXAKDQTYSZPAAJ-RLNWLDABSA-N. The full InChI is InChI=1S/C19H17BrN2O2S.2C18H16BrN3O2/c1-22-17(23)19(21-18(22)25-2)11-16(12-6-4-3-5-7-12)24-15-9-8-13(20)10-14(15)19;2*1-22-16(23)18(21-17(22)20)10-15(11-5-3-2-4-6-11)24-14-8-7-12(19)9-13(14)18/h3-10,16H,11H2,1-2H3;2*2-9,15H,10H2,1H3,(H2,20,21)/t;15-,18+;15-,18-/m.10/s1.
What are the key properties of (2R,4S)-2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(2S,4S)-2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-3'-methyl-2'-methylsulfanyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one?
(2R,4S)-2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(2S,4S)-2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-3'-methyl-2'-methylsulfanyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one has a molecular weight of 1189.83 g/mol, XLogP of 10.27, 3 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(2S,4S)-2'-amino-6-bromo-3'-methyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;6-bromo-3'-methyl-2'-methylsulfanyl-2-phenylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one is sourced from PubChem (CID 159265357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).