2-[(1S,5R)-4'-(4-chlorophenyl)-5'-oxospiro[bicyclo[3.1.0]hexane-3,2'-imidazole]-1'-yl]-N-(3,4-difluorophenyl)acetamide;4-(4-chlorophenyl)spiro[1H-imidazole-2,3'-bicyclo[3.1.0]hexane]-5-one

C36H31Cl2F2N5O3 — CID 159201852

IUPAC2-[(1S,5R)-4'-(4-chlorophenyl)-5'-oxospiro[bicyclo[3.1.0]hexane-3,2'-imidazole]-1'-yl]-N-(3,4-difluorophenyl)acetamide;4-(4-chlorophenyl)spiro[1H-imidazole-2,3'-bicyclo[3.1.0]hexane]-5-one
SMILESO=C(CN1C(=O)C(c2ccc(Cl)cc2)=NC12C[C@H]1C[C@H]1C2)Nc1ccc(F)c(F)c1.O=C1NC2(CC3CC3C2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClF2N3O2.C14H13ClN2O/c23-15-3-1-12(2-4-15)20-21(30)28(22(27-20)9-13-7-14(13)10-22)11-19(29)26-16-5-6-17(24)18(25)8-16;15-11-3-1-8(2-4-11)12-13(18)17-14(16-12)6-9-5-10(9)7-14/h1-6,8,13-14H,7,9-11H2,(H,26,29);1-4,9-10H,5-7H2,(H,17,18)/t13-,14+,22?;
InChIKeyKPJSZYUBARWNGY-ZVDSTWEESA-N
MW690.58 g/mol
LogP6.40
Rot. Bonds5

About 2-[(1S,5R)-4'-(4-chlorophenyl)-5'-oxospiro[bicyclo[3.1.0]hexane-3,2'-imidazole]-1'-yl]-N-(3,4-difluorophenyl)acetamide;4-(4-chlorophenyl)spiro[1H-imidazole-2,3'-bicyclo[3.1.0]hexane]-5-one

2-[(1S,5R)-4'-(4-chlorophenyl)-5'-oxospiro[bicyclo[3.1.0]hexane-3,2'-imidazole]-1'-yl]-N-(3,4-difluorophenyl)acetamide;4-(4-chlorophenyl)spiro[1H-imidazole-2,3'-bicyclo[3.1.0]hexane]-5-one (PubChem CID 159201852) has the molecular formula C36H31Cl2F2N5O3 and a molecular weight of 690.58 g/mol. Its IUPAC name is 2-[(1S,5R)-4'-(4-chlorophenyl)-5'-oxospiro[bicyclo[3.1.0]hexane-3,2'-imidazole]-1'-yl]-N-(3,4-difluorophenyl)acetamide;4-(4-chlorophenyl)spiro[1H-imidazole-2,3'-bicyclo[3.1.0]hexane]-5-one.

Molecular Properties

Compound Name2-[(1S,5R)-4'-(4-chlorophenyl)-5'-oxospiro[bicyclo[3.1.0]hexane-3,2'-imidazole]-1'-yl]-N-(3,4-difluorophenyl)acetamide;4-(4-chlorophenyl)spiro[1H-imidazole-2,3'-bicyclo[3.1.0]hexane]-5-one
PubChem CID159201852
Molecular FormulaC36H31Cl2F2N5O3
Molecular Weight690.58 g/mol
Exact Mass689.18
IUPAC Name2-[(1S,5R)-4'-(4-chlorophenyl)-5'-oxospiro[bicyclo[3.1.0]hexane-3,2'-imidazole]-1'-yl]-N-(3,4-difluorophenyl)acetamide;4-(4-chlorophenyl)spiro[1H-imidazole-2,3'-bicyclo[3.1.0]hexane]-5-one
SMILESO=C(CN1C(=O)C(c2ccc(Cl)cc2)=NC12C[C@H]1C[C@H]1C2)Nc1ccc(F)c(F)c1.O=C1NC2(CC3CC3C2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClF2N3O2.C14H13ClN2O/c23-15-3-1-12(2-4-15)20-21(30)28(22(27-20)9-13-7-14(13)10-22)11-19(29)26-16-5-6-17(24)18(25)8-16;15-11-3-1-8(2-4-11)12-13(18)17-14(16-12)6-9-5-10(9)7-14/h1-6,8,13-14H,7,9-11H2,(H,26,29);1-4,9-10H,5-7H2,(H,17,18)/t13-,14+,22?;
InChIKeyKPJSZYUBARWNGY-ZVDSTWEESA-N
XLogP6.40
TPSA103.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.58
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(1S,5R)-4'-(4-chlorophenyl)-5'-oxospiro[bicyclo[3.1.0]hexane-3,2'-imidazole]-1'-yl]-N-(3,4-difluorophenyl)acetamide;4-(4-chlorophenyl)spiro[1H-imidazole-2,3'-bicyclo[3.1.0]hexane]-5-one with MolForge

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Related Compounds

2-[2-(4-chlorophenyl)-3-oxo-1,4-diazaspiro[4.4]non-1-en-4-yl]-N-(3-cyano-4-fluorophenyl)acetamide
CID 24746654
N-(3,4-difluorophenyl)-2-[4-(4-fluorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]acetamide
CID 23603236
2-[2-(4-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-N-(3-methylsulfinylphenyl)acetamide
CID 143538723
N-(3,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.6]undec-1-en-4-yl]acetamide
CID 7184194
N-(3-chloro-4-fluorophenyl)-3-(4-chlorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxamide
CID 20911603
2-[3-(4-chlorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-(3-methoxyphenyl)acetamide
CID 20962326
2-[4-(4-chlorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-N-(4-ethylphenyl)acetamide
CID 2150236
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(3,4-difluorophenyl)acetamide
CID 60972159
2-[4-(4-tert-butylphenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-N-(4-chlorophenyl)acetamide
CID 2138600
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]acetamide
CID 20962233
2-[2-(4-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-N-cyclohexylacetamide
CID 24995540
2-[3-(3-chlorophenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-en-8-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 53029402

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-4'-(4-chlorophenyl)-5'-oxospiro[bicyclo[3.1.0]hexane-3,2'-imidazole]-1'-yl]-N-(3,4-difluorophenyl)acetamide;4-(4-chlorophenyl)spiro[1H-imidazole-2,3'-bicyclo[3.1.0]hexane]-5-one?
The IUPAC name of 2-[(1S,5R)-4'-(4-chlorophenyl)-5'-oxospiro[bicyclo[3.1.0]hexane-3,2'-imidazole]-1'-yl]-N-(3,4-difluorophenyl)acetamide;4-(4-chlorophenyl)spiro[1H-imidazole-2,3'-bicyclo[3.1.0]hexane]-5-one (CID 159201852) is 2-[(1S,5R)-4'-(4-chlorophenyl)-5'-oxospiro[bicyclo[3.1.0]hexane-3,2'-imidazole]-1'-yl]-N-(3,4-difluorophenyl)acetamide;4-(4-chlorophenyl)spiro[1H-imidazole-2,3'-bicyclo[3.1.0]hexane]-5-one.
What is the SMILES notation for 2-[(1S,5R)-4'-(4-chlorophenyl)-5'-oxospiro[bicyclo[3.1.0]hexane-3,2'-imidazole]-1'-yl]-N-(3,4-difluorophenyl)acetamide;4-(4-chlorophenyl)spiro[1H-imidazole-2,3'-bicyclo[3.1.0]hexane]-5-one?
The canonical SMILES for 2-[(1S,5R)-4'-(4-chlorophenyl)-5'-oxospiro[bicyclo[3.1.0]hexane-3,2'-imidazole]-1'-yl]-N-(3,4-difluorophenyl)acetamide;4-(4-chlorophenyl)spiro[1H-imidazole-2,3'-bicyclo[3.1.0]hexane]-5-one is O=C(CN1C(=O)C(c2ccc(Cl)cc2)=NC12C[C@H]1C[C@H]1C2)Nc1ccc(F)c(F)c1.O=C1NC2(CC3CC3C2)N=C1c1ccc(Cl)cc1.
What is the InChIKey of 2-[(1S,5R)-4'-(4-chlorophenyl)-5'-oxospiro[bicyclo[3.1.0]hexane-3,2'-imidazole]-1'-yl]-N-(3,4-difluorophenyl)acetamide;4-(4-chlorophenyl)spiro[1H-imidazole-2,3'-bicyclo[3.1.0]hexane]-5-one?
The InChIKey is KPJSZYUBARWNGY-ZVDSTWEESA-N. The full InChI is InChI=1S/C22H18ClF2N3O2.C14H13ClN2O/c23-15-3-1-12(2-4-15)20-21(30)28(22(27-20)9-13-7-14(13)10-22)11-19(29)26-16-5-6-17(24)18(25)8-16;15-11-3-1-8(2-4-11)12-13(18)17-14(16-12)6-9-5-10(9)7-14/h1-6,8,13-14H,7,9-11H2,(H,26,29);1-4,9-10H,5-7H2,(H,17,18)/t13-,14+,22?;.
What are the key properties of 2-[(1S,5R)-4'-(4-chlorophenyl)-5'-oxospiro[bicyclo[3.1.0]hexane-3,2'-imidazole]-1'-yl]-N-(3,4-difluorophenyl)acetamide;4-(4-chlorophenyl)spiro[1H-imidazole-2,3'-bicyclo[3.1.0]hexane]-5-one?
2-[(1S,5R)-4'-(4-chlorophenyl)-5'-oxospiro[bicyclo[3.1.0]hexane-3,2'-imidazole]-1'-yl]-N-(3,4-difluorophenyl)acetamide;4-(4-chlorophenyl)spiro[1H-imidazole-2,3'-bicyclo[3.1.0]hexane]-5-one has a molecular weight of 690.58 g/mol, XLogP of 6.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-4'-(4-chlorophenyl)-5'-oxospiro[bicyclo[3.1.0]hexane-3,2'-imidazole]-1'-yl]-N-(3,4-difluorophenyl)acetamide;4-(4-chlorophenyl)spiro[1H-imidazole-2,3'-bicyclo[3.1.0]hexane]-5-one is sourced from PubChem (CID 159201852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).