6-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-4-[(3R)-3-methylpiperazin-1-yl]-1,3-dihydrobenzimidazol-2-one

C28H26ClFN6O3 — CID 166165592

About 6-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-4-[(3R)-3-methylpiperazin-1-yl]-1,3-dihydrobenzimidazol-2-one

6-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-4-[(3R)-3-methylpiperazin-1-yl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 166165592) has the molecular formula C28H26ClFN6O3 and a molecular weight of 549.01 g/mol. Its IUPAC name is 6-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-4-[(3R)-3-methylpiperazin-1-yl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

• Compound Name: 6-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-4-[(3R)-3-methylpiperazin-1-yl]-1,3-dihydrobenzimidazol-2-one
• PubChem CID: 166165592
• Molecular Formula: C28H26ClFN6O3
• Molecular Weight: 549.01 g/mol
• Exact Mass: 548.17
• IUPAC Name: 6-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-4-[(3R)-3-methylpiperazin-1-yl]-1,3-dihydrobenzimidazol-2-one
• SMILES: C[C@@H]1CN(c2cc(-c3cc(F)cc(-c4ccc(-n5ccn(C)c5=O)c(Cl)c4)c3O)cc3[nH]c(=O)[nH]c23)CCN1
• InChI: InChI=1S/C28H26ClFN6O3/c1-15-14-35(6-5-31-15)24-11-17(10-22-25(24)33-27(38)32-22)20-13-18(30)12-19(26(20)37)16-3-4-23(21(29)9-16)36-8-7-34(2)28(36)39/h3-4,7-13,15,31,37H,5-6,14H2,1-2H3,(H2,32,33,38)/t15-/m1/s1
• InChIKey: VXPYVVXJWIEVKT-OAHLLOKOSA-N
• XLogP: 3.98
• TPSA: 111.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.01
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-4-[(3R)-3-methylpiperazin-1-yl]-1,3-dihydrobenzimidazol-2-one?

The IUPAC name of 6-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-4-[(3R)-3-methylpiperazin-1-yl]-1,3-dihydrobenzimidazol-2-one (CID 166165592) is 6-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-4-[(3R)-3-methylpiperazin-1-yl]-1,3-dihydrobenzimidazol-2-one.

What is the SMILES notation for 6-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-4-[(3R)-3-methylpiperazin-1-yl]-1,3-dihydrobenzimidazol-2-one?

The canonical SMILES for 6-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-4-[(3R)-3-methylpiperazin-1-yl]-1,3-dihydrobenzimidazol-2-one is C[C@@H]1CN(c2cc(-c3cc(F)cc(-c4ccc(-n5ccn(C)c5=O)c(Cl)c4)c3O)cc3[nH]c(=O)[nH]c23)CCN1.

What is the InChIKey of 6-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-4-[(3R)-3-methylpiperazin-1-yl]-1,3-dihydrobenzimidazol-2-one?

The InChIKey is VXPYVVXJWIEVKT-OAHLLOKOSA-N. The full InChI is InChI=1S/C28H26ClFN6O3/c1-15-14-35(6-5-31-15)24-11-17(10-22-25(24)33-27(38)32-22)20-13-18(30)12-19(26(20)37)16-3-4-23(21(29)9-16)36-8-7-34(2)28(36)39/h3-4,7-13,15,31,37H,5-6,14H2,1-2H3,(H2,32,33,38)/t15-/m1/s1.

What are the key properties of 6-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-4-[(3R)-3-methylpiperazin-1-yl]-1,3-dihydrobenzimidazol-2-one?

6-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-4-[(3R)-3-methylpiperazin-1-yl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 549.01 g/mol, XLogP of 3.98, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-4-[(3R)-3-methylpiperazin-1-yl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 166165592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).