1-[(3,4-dimethylphenyl)methyl]-2-[[4-[(2-fluoro-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzimidazole

C30H35FN4O — CID 10238976

IUPAC1-[(3,4-dimethylphenyl)methyl]-2-[[4-[(2-fluoro-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzimidazole
SMILESCOc1ccc(F)c(CN2CCCN(Cc3nc4ccccc4n3Cc3ccc(C)c(C)c3)CC2)c1
InChIInChI=1S/C30H35FN4O/c1-22-9-10-24(17-23(22)2)19-35-29-8-5-4-7-28(29)32-30(35)21-34-14-6-13-33(15-16-34)20-25-18-26(36-3)11-12-27(25)31/h4-5,7-12,17-18H,6,13-16,19-21H2,1-3H3
InChIKeyRAGSAFNQYJASCN-UHFFFAOYSA-N
MW486.64 g/mol
LogP5.56
Rot. Bonds7

About 1-[(3,4-dimethylphenyl)methyl]-2-[[4-[(2-fluoro-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzimidazole

1-[(3,4-dimethylphenyl)methyl]-2-[[4-[(2-fluoro-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzimidazole (PubChem CID 10238976) has the molecular formula C30H35FN4O and a molecular weight of 486.64 g/mol. Its IUPAC name is 1-[(3,4-dimethylphenyl)methyl]-2-[[4-[(2-fluoro-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzimidazole.

Molecular Properties

Compound Name1-[(3,4-dimethylphenyl)methyl]-2-[[4-[(2-fluoro-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzimidazole
PubChem CID10238976
Molecular FormulaC30H35FN4O
Molecular Weight486.64 g/mol
Exact Mass486.28
IUPAC Name1-[(3,4-dimethylphenyl)methyl]-2-[[4-[(2-fluoro-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzimidazole
SMILESCOc1ccc(F)c(CN2CCCN(Cc3nc4ccccc4n3Cc3ccc(C)c(C)c3)CC2)c1
InChIInChI=1S/C30H35FN4O/c1-22-9-10-24(17-23(22)2)19-35-29-8-5-4-7-28(29)32-30(35)21-34-14-6-13-33(15-16-34)20-25-18-26(36-3)11-12-27(25)31/h4-5,7-12,17-18H,6,13-16,19-21H2,1-3H3
InChIKeyRAGSAFNQYJASCN-UHFFFAOYSA-N
XLogP5.56
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3,4-dimethylphenyl)methyl]-2-[[4-[(2-fluoro-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzimidazole 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-[(3,4-dimethylphenyl)methyl]-2-[[4-[(2-fluoro-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzimidazole?
The IUPAC name of 1-[(3,4-dimethylphenyl)methyl]-2-[[4-[(2-fluoro-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzimidazole (CID 10238976) is 1-[(3,4-dimethylphenyl)methyl]-2-[[4-[(2-fluoro-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzimidazole.
What is the SMILES notation for 1-[(3,4-dimethylphenyl)methyl]-2-[[4-[(2-fluoro-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzimidazole?
The canonical SMILES for 1-[(3,4-dimethylphenyl)methyl]-2-[[4-[(2-fluoro-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzimidazole is COc1ccc(F)c(CN2CCCN(Cc3nc4ccccc4n3Cc3ccc(C)c(C)c3)CC2)c1.
What is the InChIKey of 1-[(3,4-dimethylphenyl)methyl]-2-[[4-[(2-fluoro-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzimidazole?
The InChIKey is RAGSAFNQYJASCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O/c1-22-9-10-24(17-23(22)2)19-35-29-8-5-4-7-28(29)32-30(35)21-34-14-6-13-33(15-16-34)20-25-18-26(36-3)11-12-27(25)31/h4-5,7-12,17-18H,6,13-16,19-21H2,1-3H3.
What are the key properties of 1-[(3,4-dimethylphenyl)methyl]-2-[[4-[(2-fluoro-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzimidazole?
1-[(3,4-dimethylphenyl)methyl]-2-[[4-[(2-fluoro-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzimidazole has a molecular weight of 486.64 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethylphenyl)methyl]-2-[[4-[(2-fluoro-5-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzimidazole is sourced from PubChem (CID 10238976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).