4-[7-bromo-3-[(2,3-dichlorophenyl)methyl]-2-methylbenzimidazol-5-yl]morpholine;4-[3-[(2,3-dichlorophenyl)methyl]-2-methyl-7-(1H-pyrazol-5-yl)benzimidazol-5-yl]morpholine

C41H39BrCl4N8O2 — CID 157366317

IUPAC4-[7-bromo-3-[(2,3-dichlorophenyl)methyl]-2-methylbenzimidazol-5-yl]morpholine;4-[3-[(2,3-dichlorophenyl)methyl]-2-methyl-7-(1H-pyrazol-5-yl)benzimidazol-5-yl]morpholine
SMILESCc1nc2c(-c3ccn[nH]3)cc(N3CCOCC3)cc2n1Cc1cccc(Cl)c1Cl.Cc1nc2c(Br)cc(N3CCOCC3)cc2n1Cc1cccc(Cl)c1Cl
InChIInChI=1S/C22H21Cl2N5O.C19H18BrCl2N3O/c1-14-26-22-17(19-5-6-25-27-19)11-16(28-7-9-30-10-8-28)12-20(22)29(14)13-15-3-2-4-18(23)21(15)24;1-12-23-19-15(20)9-14(24-5-7-26-8-6-24)10-17(19)25(12)11-13-3-2-4-16(21)18(13)22/h2-6,11-12H,7-10,13H2,1H3,(H,25,27);2-4,9-10H,5-8,11H2,1H3
InChIKeyBJFLOROMRYLTMA-UHFFFAOYSA-N
MW897.53 g/mol
LogP10.23
Rot. Bonds7

About 4-[7-bromo-3-[(2,3-dichlorophenyl)methyl]-2-methylbenzimidazol-5-yl]morpholine;4-[3-[(2,3-dichlorophenyl)methyl]-2-methyl-7-(1H-pyrazol-5-yl)benzimidazol-5-yl]morpholine

4-[7-bromo-3-[(2,3-dichlorophenyl)methyl]-2-methylbenzimidazol-5-yl]morpholine;4-[3-[(2,3-dichlorophenyl)methyl]-2-methyl-7-(1H-pyrazol-5-yl)benzimidazol-5-yl]morpholine (PubChem CID 157366317) has the molecular formula C41H39BrCl4N8O2 and a molecular weight of 897.53 g/mol. Its IUPAC name is 4-[7-bromo-3-[(2,3-dichlorophenyl)methyl]-2-methylbenzimidazol-5-yl]morpholine;4-[3-[(2,3-dichlorophenyl)methyl]-2-methyl-7-(1H-pyrazol-5-yl)benzimidazol-5-yl]morpholine.

Molecular Properties

Compound Name4-[7-bromo-3-[(2,3-dichlorophenyl)methyl]-2-methylbenzimidazol-5-yl]morpholine;4-[3-[(2,3-dichlorophenyl)methyl]-2-methyl-7-(1H-pyrazol-5-yl)benzimidazol-5-yl]morpholine
PubChem CID157366317
Molecular FormulaC41H39BrCl4N8O2
Molecular Weight897.53 g/mol
Exact Mass894.11
IUPAC Name4-[7-bromo-3-[(2,3-dichlorophenyl)methyl]-2-methylbenzimidazol-5-yl]morpholine;4-[3-[(2,3-dichlorophenyl)methyl]-2-methyl-7-(1H-pyrazol-5-yl)benzimidazol-5-yl]morpholine
SMILESCc1nc2c(-c3ccn[nH]3)cc(N3CCOCC3)cc2n1Cc1cccc(Cl)c1Cl.Cc1nc2c(Br)cc(N3CCOCC3)cc2n1Cc1cccc(Cl)c1Cl
InChIInChI=1S/C22H21Cl2N5O.C19H18BrCl2N3O/c1-14-26-22-17(19-5-6-25-27-19)11-16(28-7-9-30-10-8-28)12-20(22)29(14)13-15-3-2-4-18(23)21(15)24;1-12-23-19-15(20)9-14(24-5-7-26-8-6-24)10-17(19)25(12)11-13-3-2-4-16(21)18(13)22/h2-6,11-12H,7-10,13H2,1H3,(H,25,27);2-4,9-10H,5-8,11H2,1H3
InChIKeyBJFLOROMRYLTMA-UHFFFAOYSA-N
XLogP10.23
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.53
LogP ≤ 510.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[7-bromo-3-[(2,3-dichlorophenyl)methyl]-2-methylbenzimidazol-5-yl]morpholine;4-[3-[(2,3-dichlorophenyl)methyl]-2-methyl-7-(1H-pyrazol-5-yl)benzimidazol-5-yl]morpholine?
The IUPAC name of 4-[7-bromo-3-[(2,3-dichlorophenyl)methyl]-2-methylbenzimidazol-5-yl]morpholine;4-[3-[(2,3-dichlorophenyl)methyl]-2-methyl-7-(1H-pyrazol-5-yl)benzimidazol-5-yl]morpholine (CID 157366317) is 4-[7-bromo-3-[(2,3-dichlorophenyl)methyl]-2-methylbenzimidazol-5-yl]morpholine;4-[3-[(2,3-dichlorophenyl)methyl]-2-methyl-7-(1H-pyrazol-5-yl)benzimidazol-5-yl]morpholine.
What is the SMILES notation for 4-[7-bromo-3-[(2,3-dichlorophenyl)methyl]-2-methylbenzimidazol-5-yl]morpholine;4-[3-[(2,3-dichlorophenyl)methyl]-2-methyl-7-(1H-pyrazol-5-yl)benzimidazol-5-yl]morpholine?
The canonical SMILES for 4-[7-bromo-3-[(2,3-dichlorophenyl)methyl]-2-methylbenzimidazol-5-yl]morpholine;4-[3-[(2,3-dichlorophenyl)methyl]-2-methyl-7-(1H-pyrazol-5-yl)benzimidazol-5-yl]morpholine is Cc1nc2c(-c3ccn[nH]3)cc(N3CCOCC3)cc2n1Cc1cccc(Cl)c1Cl.Cc1nc2c(Br)cc(N3CCOCC3)cc2n1Cc1cccc(Cl)c1Cl.
What is the InChIKey of 4-[7-bromo-3-[(2,3-dichlorophenyl)methyl]-2-methylbenzimidazol-5-yl]morpholine;4-[3-[(2,3-dichlorophenyl)methyl]-2-methyl-7-(1H-pyrazol-5-yl)benzimidazol-5-yl]morpholine?
The InChIKey is BJFLOROMRYLTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5O.C19H18BrCl2N3O/c1-14-26-22-17(19-5-6-25-27-19)11-16(28-7-9-30-10-8-28)12-20(22)29(14)13-15-3-2-4-18(23)21(15)24;1-12-23-19-15(20)9-14(24-5-7-26-8-6-24)10-17(19)25(12)11-13-3-2-4-16(21)18(13)22/h2-6,11-12H,7-10,13H2,1H3,(H,25,27);2-4,9-10H,5-8,11H2,1H3.
What are the key properties of 4-[7-bromo-3-[(2,3-dichlorophenyl)methyl]-2-methylbenzimidazol-5-yl]morpholine;4-[3-[(2,3-dichlorophenyl)methyl]-2-methyl-7-(1H-pyrazol-5-yl)benzimidazol-5-yl]morpholine?
4-[7-bromo-3-[(2,3-dichlorophenyl)methyl]-2-methylbenzimidazol-5-yl]morpholine;4-[3-[(2,3-dichlorophenyl)methyl]-2-methyl-7-(1H-pyrazol-5-yl)benzimidazol-5-yl]morpholine has a molecular weight of 897.53 g/mol, XLogP of 10.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-bromo-3-[(2,3-dichlorophenyl)methyl]-2-methylbenzimidazol-5-yl]morpholine;4-[3-[(2,3-dichlorophenyl)methyl]-2-methyl-7-(1H-pyrazol-5-yl)benzimidazol-5-yl]morpholine is sourced from PubChem (CID 157366317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).