5-bromo-1-ethyl-6-fluoro-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]benzimidazole

C19H28BrFN4 — CID 146659812

IUPAC5-bromo-1-ethyl-6-fluoro-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]benzimidazole
SMILESCCCC(c1nc2cc(Br)c(F)cc2n1CC)N1CCCN(C)CC1
InChIInChI=1S/C19H28BrFN4/c1-4-7-17(24-9-6-8-23(3)10-11-24)19-22-16-12-14(20)15(21)13-18(16)25(19)5-2/h12-13,17H,4-11H2,1-3H3
InChIKeyHFHZYHAAVRKWOP-UHFFFAOYSA-N
MW411.36 g/mol
LogP4.44
Rot. Bonds5

About 5-bromo-1-ethyl-6-fluoro-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]benzimidazole

5-bromo-1-ethyl-6-fluoro-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]benzimidazole (PubChem CID 146659812) has the molecular formula C19H28BrFN4 and a molecular weight of 411.36 g/mol. Its IUPAC name is 5-bromo-1-ethyl-6-fluoro-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]benzimidazole.

Molecular Properties

Compound Name5-bromo-1-ethyl-6-fluoro-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]benzimidazole
PubChem CID146659812
Molecular FormulaC19H28BrFN4
Molecular Weight411.36 g/mol
Exact Mass410.15
IUPAC Name5-bromo-1-ethyl-6-fluoro-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]benzimidazole
SMILESCCCC(c1nc2cc(Br)c(F)cc2n1CC)N1CCCN(C)CC1
InChIInChI=1S/C19H28BrFN4/c1-4-7-17(24-9-6-8-23(3)10-11-24)19-22-16-12-14(20)15(21)13-18(16)25(19)5-2/h12-13,17H,4-11H2,1-3H3
InChIKeyHFHZYHAAVRKWOP-UHFFFAOYSA-N
XLogP4.44
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-3-ethyl-2-[(1S)-1-(4-methyl-1,4-diazepan-1-yl)butyl]imidazo[4,5-b]pyridine
CID 146328263
6-bromo-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-3-propylimidazo[4,5-b]pyridine
CID 146328275
3-ethyl-6,7-dimethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]quinazolin-4-one
CID 166046837
3-ethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-6-(trifluoromethyl)quinazolin-4-one
CID 166046807
[3-ethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-4-oxoquinazolin-6-yl]oxyboronic acid
CID 176719431
[3-ethyl-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]-4-oxoquinazolin-6-yl]boronic acid
CID 156721359
6-fluoro-3-methyl-2-[(1R)-1-(4-methyl-1,4-diazepan-1-yl)butyl]quinazolin-4-one
CID 156721306
3-[4-(dimethylamino)-1-[1-ethyl-2-[(1S)-1-(4-methyl-1,4-diazepan-1-yl)butyl]benzimidazol-5-yl]piperidin-4-yl]phenol
CID 146626874
6-bromo-3-ethyl-7-fluoro-2-[(1S)-1-[(3S)-3-methylpiperidin-1-yl]butyl]quinazolin-4-one
CID 163836084
6-bromo-2-(1-chloroethyl)-5-fluoro-1-propylbenzimidazole
CID 116738618
5-bromo-6-fluoro-1-propylbenzimidazol-2-amine
CID 66088233
5-bromo-2-(1-chloroethyl)-6-fluoro-1-pentan-2-ylbenzimidazole
CID 66086519

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-ethyl-6-fluoro-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]benzimidazole?
The IUPAC name of 5-bromo-1-ethyl-6-fluoro-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]benzimidazole (CID 146659812) is 5-bromo-1-ethyl-6-fluoro-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]benzimidazole.
What is the SMILES notation for 5-bromo-1-ethyl-6-fluoro-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]benzimidazole?
The canonical SMILES for 5-bromo-1-ethyl-6-fluoro-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]benzimidazole is CCCC(c1nc2cc(Br)c(F)cc2n1CC)N1CCCN(C)CC1.
What is the InChIKey of 5-bromo-1-ethyl-6-fluoro-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]benzimidazole?
The InChIKey is HFHZYHAAVRKWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrFN4/c1-4-7-17(24-9-6-8-23(3)10-11-24)19-22-16-12-14(20)15(21)13-18(16)25(19)5-2/h12-13,17H,4-11H2,1-3H3.
What are the key properties of 5-bromo-1-ethyl-6-fluoro-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]benzimidazole?
5-bromo-1-ethyl-6-fluoro-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]benzimidazole has a molecular weight of 411.36 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-ethyl-6-fluoro-2-[1-(4-methyl-1,4-diazepan-1-yl)butyl]benzimidazole is sourced from PubChem (CID 146659812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).