[4-(benzimidazol-1-yl)phenyl]-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone

C27H28N4O2 — CID 24620150

IUPAC[4-(benzimidazol-1-yl)phenyl]-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(CN2CCCN(C(=O)c3ccc(-n4cnc5ccccc54)cc3)CC2)cc1
InChIInChI=1S/C27H28N4O2/c1-33-24-13-7-21(8-14-24)19-29-15-4-16-30(18-17-29)27(32)22-9-11-23(12-10-22)31-20-28-25-5-2-3-6-26(25)31/h2-3,5-14,20H,4,15-19H2,1H3
InChIKeyRINBPQQQLPIFAB-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.38
Rot. Bonds5

About [4-(benzimidazol-1-yl)phenyl]-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone

[4-(benzimidazol-1-yl)phenyl]-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 24620150) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is [4-(benzimidazol-1-yl)phenyl]-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[4-(benzimidazol-1-yl)phenyl]-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID24620150
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name[4-(benzimidazol-1-yl)phenyl]-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(CN2CCCN(C(=O)c3ccc(-n4cnc5ccccc54)cc3)CC2)cc1
InChIInChI=1S/C27H28N4O2/c1-33-24-13-7-21(8-14-24)19-29-15-4-16-30(18-17-29)27(32)22-9-11-23(12-10-22)31-20-28-25-5-2-3-6-26(25)31/h2-3,5-14,20H,4,15-19H2,1H3
InChIKeyRINBPQQQLPIFAB-UHFFFAOYSA-N
XLogP4.38
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(benzimidazol-1-yl)phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 22109870
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 51292547
[4-(benzimidazol-1-yl)phenyl]-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]methanone
CID 55953307
[4-[4-(benzimidazol-1-yl)benzoyl]piperazin-1-yl]-phenylmethanone
CID 17475824
[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-quinolin-2-ylmethanone
CID 30953204
2-[4-[4-(benzimidazol-1-yl)benzoyl]piperazin-1-yl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 92786824
3-[4-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]phenyl]quinazolin-4-one
CID 24515334
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;oxalic acid
CID 17366074
2-[4-[4-(benzimidazol-1-yl)benzoyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 24572911
[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[4-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
CID 24517179
furan-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 56810704
[4-(benzimidazol-1-yl)phenyl]-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 78824493

Frequently Asked Questions

What is the IUPAC name of [4-(benzimidazol-1-yl)phenyl]-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of [4-(benzimidazol-1-yl)phenyl]-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone (CID 24620150) is [4-(benzimidazol-1-yl)phenyl]-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [4-(benzimidazol-1-yl)phenyl]-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [4-(benzimidazol-1-yl)phenyl]-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone is COc1ccc(CN2CCCN(C(=O)c3ccc(-n4cnc5ccccc54)cc3)CC2)cc1.
What is the InChIKey of [4-(benzimidazol-1-yl)phenyl]-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is RINBPQQQLPIFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-33-24-13-7-21(8-14-24)19-29-15-4-16-30(18-17-29)27(32)22-9-11-23(12-10-22)31-20-28-25-5-2-3-6-26(25)31/h2-3,5-14,20H,4,15-19H2,1H3.
What are the key properties of [4-(benzimidazol-1-yl)phenyl]-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone?
[4-(benzimidazol-1-yl)phenyl]-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 440.55 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzimidazol-1-yl)phenyl]-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 24620150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).