3H-benzimidazol-5-yl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone

C23H26N4O5 — CID 108544139

IUPAC3H-benzimidazol-5-yl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCCN(C(=O)c3ccc4nc[nH]c4c3)CC2)cc(OC)c1OC
InChIInChI=1S/C23H26N4O5/c1-30-19-12-16(13-20(31-2)21(19)32-3)23(29)27-8-4-7-26(9-10-27)22(28)15-5-6-17-18(11-15)25-14-24-17/h5-6,11-14H,4,7-10H2,1-3H3,(H,24,25)
InChIKeyMRRXIQUSBZXEHM-UHFFFAOYSA-N
MW438.48 g/mol
LogP2.58
Rot. Bonds5

About 3H-benzimidazol-5-yl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone

3H-benzimidazol-5-yl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone (PubChem CID 108544139) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is 3H-benzimidazol-5-yl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name3H-benzimidazol-5-yl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
PubChem CID108544139
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Name3H-benzimidazol-5-yl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCCN(C(=O)c3ccc4nc[nH]c4c3)CC2)cc(OC)c1OC
InChIInChI=1S/C23H26N4O5/c1-30-19-12-16(13-20(31-2)21(19)32-3)23(29)27-8-4-7-26(9-10-27)22(28)15-5-6-17-18(11-15)25-14-24-17/h5-6,11-14H,4,7-10H2,1-3H3,(H,24,25)
InChIKeyMRRXIQUSBZXEHM-UHFFFAOYSA-N
XLogP2.58
TPSA96.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60712264
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 108547374
3H-benzimidazol-5-yl-(4-methylpiperazin-1-yl)methanone
CID 18847527
[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108547387
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 108546406
phenyl-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1010280
3H-benzimidazol-5-yl-(4,4-dimethylazepan-1-yl)methanone
CID 65282069
[4-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108543593
3H-benzimidazol-5-yl-[4-(3,4-difluorobenzoyl)piperazin-1-yl]methanone
CID 37092543
1-(3H-benzimidazole-5-carbonyl)piperidin-4-one
CID 110483748
3H-benzimidazol-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810196
1-[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 38453817

Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazol-5-yl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of 3H-benzimidazol-5-yl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone (CID 108544139) is 3H-benzimidazol-5-yl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for 3H-benzimidazol-5-yl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for 3H-benzimidazol-5-yl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone is COc1cc(C(=O)N2CCCN(C(=O)c3ccc4nc[nH]c4c3)CC2)cc(OC)c1OC.
What is the InChIKey of 3H-benzimidazol-5-yl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is MRRXIQUSBZXEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5/c1-30-19-12-16(13-20(31-2)21(19)32-3)23(29)27-8-4-7-26(9-10-27)22(28)15-5-6-17-18(11-15)25-14-24-17/h5-6,11-14H,4,7-10H2,1-3H3,(H,24,25).
What are the key properties of 3H-benzimidazol-5-yl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone?
3H-benzimidazol-5-yl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 438.48 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzimidazol-5-yl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 108544139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).