1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(7-piperazin-1-yl-3H-benzimidazol-5-yl)phenyl]phenyl]-3-methylimidazol-2-one

C27H24ClFN6O2 — CID 166165775

IUPAC1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(7-piperazin-1-yl-3H-benzimidazol-5-yl)phenyl]phenyl]-3-methylimidazol-2-one
SMILESCn1ccn(-c2ccc(-c3cc(F)cc(-c4cc(N5CCNCC5)c5nc[nH]c5c4)c3O)cc2Cl)c1=O
InChIInChI=1S/C27H24ClFN6O2/c1-33-8-9-35(27(33)37)23-3-2-16(10-21(23)28)19-13-18(29)14-20(26(19)36)17-11-22-25(32-15-31-22)24(12-17)34-6-4-30-5-7-34/h2-3,8-15,30,36H,4-7H2,1H3,(H,31,32)
InChIKeyKWHRJJOJKUXHFE-UHFFFAOYSA-N
MW518.98 g/mol
LogP4.29
Rot. Bonds4

About 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(7-piperazin-1-yl-3H-benzimidazol-5-yl)phenyl]phenyl]-3-methylimidazol-2-one

1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(7-piperazin-1-yl-3H-benzimidazol-5-yl)phenyl]phenyl]-3-methylimidazol-2-one (PubChem CID 166165775) has the molecular formula C27H24ClFN6O2 and a molecular weight of 518.98 g/mol. Its IUPAC name is 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(7-piperazin-1-yl-3H-benzimidazol-5-yl)phenyl]phenyl]-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(7-piperazin-1-yl-3H-benzimidazol-5-yl)phenyl]phenyl]-3-methylimidazol-2-one
PubChem CID166165775
Molecular FormulaC27H24ClFN6O2
Molecular Weight518.98 g/mol
Exact Mass518.16
IUPAC Name1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(7-piperazin-1-yl-3H-benzimidazol-5-yl)phenyl]phenyl]-3-methylimidazol-2-one
SMILESCn1ccn(-c2ccc(-c3cc(F)cc(-c4cc(N5CCNCC5)c5nc[nH]c5c4)c3O)cc2Cl)c1=O
InChIInChI=1S/C27H24ClFN6O2/c1-33-8-9-35(27(33)37)23-3-2-16(10-21(23)28)19-13-18(29)14-20(26(19)36)17-11-22-25(32-15-31-22)24(12-17)34-6-4-30-5-7-34/h2-3,8-15,30,36H,4-7H2,1H3,(H,31,32)
InChIKeyKWHRJJOJKUXHFE-UHFFFAOYSA-N
XLogP4.29
TPSA91.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.98
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(7-piperazin-1-yl-3H-benzimidazol-5-yl)phenyl]phenyl]-3-methylimidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(7-piperazin-1-yl-3H-benzimidazol-5-yl)phenyl]phenyl]-3-methylimidazol-2-one?
The IUPAC name of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(7-piperazin-1-yl-3H-benzimidazol-5-yl)phenyl]phenyl]-3-methylimidazol-2-one (CID 166165775) is 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(7-piperazin-1-yl-3H-benzimidazol-5-yl)phenyl]phenyl]-3-methylimidazol-2-one.
What is the SMILES notation for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(7-piperazin-1-yl-3H-benzimidazol-5-yl)phenyl]phenyl]-3-methylimidazol-2-one?
The canonical SMILES for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(7-piperazin-1-yl-3H-benzimidazol-5-yl)phenyl]phenyl]-3-methylimidazol-2-one is Cn1ccn(-c2ccc(-c3cc(F)cc(-c4cc(N5CCNCC5)c5nc[nH]c5c4)c3O)cc2Cl)c1=O.
What is the InChIKey of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(7-piperazin-1-yl-3H-benzimidazol-5-yl)phenyl]phenyl]-3-methylimidazol-2-one?
The InChIKey is KWHRJJOJKUXHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN6O2/c1-33-8-9-35(27(33)37)23-3-2-16(10-21(23)28)19-13-18(29)14-20(26(19)36)17-11-22-25(32-15-31-22)24(12-17)34-6-4-30-5-7-34/h2-3,8-15,30,36H,4-7H2,1H3,(H,31,32).
What are the key properties of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(7-piperazin-1-yl-3H-benzimidazol-5-yl)phenyl]phenyl]-3-methylimidazol-2-one?
1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(7-piperazin-1-yl-3H-benzimidazol-5-yl)phenyl]phenyl]-3-methylimidazol-2-one has a molecular weight of 518.98 g/mol, XLogP of 4.29, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(7-piperazin-1-yl-3H-benzimidazol-5-yl)phenyl]phenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 166165775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).