6-[5-(4-chloro-3-methoxyphenyl)-6-fluoro-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one

C32H30ClFN6O3 — CID 177184874

About 6-[5-(4-chloro-3-methoxyphenyl)-6-fluoro-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one

6-[5-(4-chloro-3-methoxyphenyl)-6-fluoro-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one (PubChem CID 177184874) has the molecular formula C32H30ClFN6O3 and a molecular weight of 601.08 g/mol. Its IUPAC name is 6-[5-(4-chloro-3-methoxyphenyl)-6-fluoro-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one.

Molecular Properties

• Compound Name: 6-[5-(4-chloro-3-methoxyphenyl)-6-fluoro-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one
• PubChem CID: 177184874
• Molecular Formula: C32H30ClFN6O3
• Molecular Weight: 601.08 g/mol
• Exact Mass: 600.21
• IUPAC Name: 6-[5-(4-chloro-3-methoxyphenyl)-6-fluoro-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one
• SMILES: COc1cc(-c2cc3nc(-c4cncn4C)n(-c4cc(C5CCOCC5)c5c(c4)n(C)c(=O)n5C)c3cc2F)ccc1Cl
• InChI: InChI=1S/C32H30ClFN6O3/c1-37-17-35-16-28(37)31-36-25-14-21(19-5-6-23(33)29(11-19)42-4)24(34)15-26(25)40(31)20-12-22(18-7-9-43-10-8-18)30-27(13-20)38(2)32(41)39(30)3/h5-6,11-18H,7-10H2,1-4H3
• InChIKey: XBXBZZVUZLZNAF-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 81.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.08
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-chloro-3-methoxyphenyl)-6-fluoro-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one?

The IUPAC name of 6-[5-(4-chloro-3-methoxyphenyl)-6-fluoro-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one (CID 177184874) is 6-[5-(4-chloro-3-methoxyphenyl)-6-fluoro-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one.

What is the SMILES notation for 6-[5-(4-chloro-3-methoxyphenyl)-6-fluoro-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one?

The canonical SMILES for 6-[5-(4-chloro-3-methoxyphenyl)-6-fluoro-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one is COc1cc(-c2cc3nc(-c4cncn4C)n(-c4cc(C5CCOCC5)c5c(c4)n(C)c(=O)n5C)c3cc2F)ccc1Cl.

What is the InChIKey of 6-[5-(4-chloro-3-methoxyphenyl)-6-fluoro-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one?

The InChIKey is XBXBZZVUZLZNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClFN6O3/c1-37-17-35-16-28(37)31-36-25-14-21(19-5-6-23(33)29(11-19)42-4)24(34)15-26(25)40(31)20-12-22(18-7-9-43-10-8-18)30-27(13-20)38(2)32(41)39(30)3/h5-6,11-18H,7-10H2,1-4H3.

What are the key properties of 6-[5-(4-chloro-3-methoxyphenyl)-6-fluoro-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one?

6-[5-(4-chloro-3-methoxyphenyl)-6-fluoro-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one has a molecular weight of 601.08 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(4-chloro-3-methoxyphenyl)-6-fluoro-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one is sourced from PubChem (CID 177184874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).