1-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-3-[4-[(7-ethyl-4,5-dihydroazocin-2-yl)methyl]cycloheptyl]propan-2-one

C36H41ClFN3O — CID 123640651

IUPAC1-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-3-[4-[(7-ethyl-4,5-dihydroazocin-2-yl)methyl]cycloheptyl]propan-2-one
SMILESCCC1=CCCC=C(CC2CCCC(CC(=O)Cc3nc(-c4ccc(Cl)c(C)c4)cn3-c3ccc(F)cc3)CC2)/N=C\1
InChIInChI=1S/C36H41ClFN3O/c1-3-26-7-4-5-10-31(39-23-26)20-27-8-6-9-28(12-11-27)21-33(42)22-36-40-35(29-13-18-34(37)25(2)19-29)24-41(36)32-16-14-30(38)15-17-32/h7,10,13-19,23-24,27-28H,3-6,8-9,11-12,20-22H2,1-2H3/b26-7?,31-10?,39-23-
InChIKeyGJLONILBXADBFE-PWOCHIDKSA-N
MW586.20 g/mol
LogP9.81
Rot. Bonds9

About 1-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-3-[4-[(7-ethyl-4,5-dihydroazocin-2-yl)methyl]cycloheptyl]propan-2-one

1-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-3-[4-[(7-ethyl-4,5-dihydroazocin-2-yl)methyl]cycloheptyl]propan-2-one (PubChem CID 123640651) has the molecular formula C36H41ClFN3O and a molecular weight of 586.20 g/mol. Its IUPAC name is 1-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-3-[4-[(7-ethyl-4,5-dihydroazocin-2-yl)methyl]cycloheptyl]propan-2-one.

Molecular Properties

Compound Name1-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-3-[4-[(7-ethyl-4,5-dihydroazocin-2-yl)methyl]cycloheptyl]propan-2-one
PubChem CID123640651
Molecular FormulaC36H41ClFN3O
Molecular Weight586.20 g/mol
Exact Mass585.29
IUPAC Name1-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-3-[4-[(7-ethyl-4,5-dihydroazocin-2-yl)methyl]cycloheptyl]propan-2-one
SMILESCCC1=CCCC=C(CC2CCCC(CC(=O)Cc3nc(-c4ccc(Cl)c(C)c4)cn3-c3ccc(F)cc3)CC2)/N=C\1
InChIInChI=1S/C36H41ClFN3O/c1-3-26-7-4-5-10-31(39-23-26)20-27-8-6-9-28(12-11-27)21-33(42)22-36-40-35(29-13-18-34(37)25(2)19-29)24-41(36)32-16-14-30(38)15-17-32/h7,10,13-19,23-24,27-28H,3-6,8-9,11-12,20-22H2,1-2H3/b26-7?,31-10?,39-23-
InChIKeyGJLONILBXADBFE-PWOCHIDKSA-N
XLogP9.81
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.20
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-3-[4-[(7-ethyl-4,5-dihydroazocin-2-yl)methyl]cycloheptyl]propan-2-one?
The IUPAC name of 1-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-3-[4-[(7-ethyl-4,5-dihydroazocin-2-yl)methyl]cycloheptyl]propan-2-one (CID 123640651) is 1-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-3-[4-[(7-ethyl-4,5-dihydroazocin-2-yl)methyl]cycloheptyl]propan-2-one.
What is the SMILES notation for 1-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-3-[4-[(7-ethyl-4,5-dihydroazocin-2-yl)methyl]cycloheptyl]propan-2-one?
The canonical SMILES for 1-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-3-[4-[(7-ethyl-4,5-dihydroazocin-2-yl)methyl]cycloheptyl]propan-2-one is CCC1=CCCC=C(CC2CCCC(CC(=O)Cc3nc(-c4ccc(Cl)c(C)c4)cn3-c3ccc(F)cc3)CC2)/N=C\1.
What is the InChIKey of 1-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-3-[4-[(7-ethyl-4,5-dihydroazocin-2-yl)methyl]cycloheptyl]propan-2-one?
The InChIKey is GJLONILBXADBFE-PWOCHIDKSA-N. The full InChI is InChI=1S/C36H41ClFN3O/c1-3-26-7-4-5-10-31(39-23-26)20-27-8-6-9-28(12-11-27)21-33(42)22-36-40-35(29-13-18-34(37)25(2)19-29)24-41(36)32-16-14-30(38)15-17-32/h7,10,13-19,23-24,27-28H,3-6,8-9,11-12,20-22H2,1-2H3/b26-7?,31-10?,39-23-.
What are the key properties of 1-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-3-[4-[(7-ethyl-4,5-dihydroazocin-2-yl)methyl]cycloheptyl]propan-2-one?
1-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-3-[4-[(7-ethyl-4,5-dihydroazocin-2-yl)methyl]cycloheptyl]propan-2-one has a molecular weight of 586.20 g/mol, XLogP of 9.81, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-3-methylphenyl)-1-(4-fluorophenyl)imidazol-2-yl]-3-[4-[(7-ethyl-4,5-dihydroazocin-2-yl)methyl]cycloheptyl]propan-2-one is sourced from PubChem (CID 123640651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).