azetidin-3-yl-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepan-1-yl]methanone

C22H24ClN5O — CID 59568258

IUPACazetidin-3-yl-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CNC1)N1CCCN(c2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)CC1
InChIInChI=1S/C22H24ClN5O/c23-18-7-6-16(12-17(18)21-25-19-4-1-2-5-20(19)26-21)27-8-3-9-28(11-10-27)22(29)15-13-24-14-15/h1-2,4-7,12,15,24H,3,8-11,13-14H2,(H,25,26)
InChIKeyYQCBYQDFEYGIAU-UHFFFAOYSA-N
MW409.92 g/mol
LogP3.14
Rot. Bonds3

About azetidin-3-yl-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepan-1-yl]methanone

azetidin-3-yl-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepan-1-yl]methanone (PubChem CID 59568258) has the molecular formula C22H24ClN5O and a molecular weight of 409.92 g/mol. Its IUPAC name is azetidin-3-yl-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Nameazetidin-3-yl-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepan-1-yl]methanone
PubChem CID59568258
Molecular FormulaC22H24ClN5O
Molecular Weight409.92 g/mol
Exact Mass409.17
IUPAC Nameazetidin-3-yl-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CNC1)N1CCCN(c2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)CC1
InChIInChI=1S/C22H24ClN5O/c23-18-7-6-16(12-17(18)21-25-19-4-1-2-5-20(19)26-21)27-8-3-9-28(11-10-27)22(29)15-13-24-14-15/h1-2,4-7,12,15,24H,3,8-11,13-14H2,(H,25,26)
InChIKeyYQCBYQDFEYGIAU-UHFFFAOYSA-N
XLogP3.14
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepan-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 59568281
[(3R)-1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 67099298
2-(azetidin-1-yl)-1-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperazin-1-yl]ethanone
CID 59568272
[(3R)-1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 67099396
tert-butyl (2S)-2-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepane-1-carbonyl]azetidine-1-carboxylate
CID 59568356
1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperidin-4-one;ethane
CID 143816258
2-[2-chloro-5-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]phenyl]-1H-benzimidazole
CID 141305852
2-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 59568220
1-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-N-[3-(dimethylamino)propyl]-N-methylpiperidine-3-carboxamide
CID 77225710
[1-[4-chloro-3-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 66977599
2-[2-chloro-5-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]phenyl]-1H-benzimidazole
CID 59568353
[1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]piperidin-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 67099208

Frequently Asked Questions

What is the IUPAC name of azetidin-3-yl-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of azetidin-3-yl-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepan-1-yl]methanone (CID 59568258) is azetidin-3-yl-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for azetidin-3-yl-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for azetidin-3-yl-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepan-1-yl]methanone is O=C(C1CNC1)N1CCCN(c2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)CC1.
What is the InChIKey of azetidin-3-yl-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is YQCBYQDFEYGIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O/c23-18-7-6-16(12-17(18)21-25-19-4-1-2-5-20(19)26-21)27-8-3-9-28(11-10-27)22(29)15-13-24-14-15/h1-2,4-7,12,15,24H,3,8-11,13-14H2,(H,25,26).
What are the key properties of azetidin-3-yl-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepan-1-yl]methanone?
azetidin-3-yl-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 409.92 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-3-yl-[4-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 59568258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).