(5-bromo-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone

C21H21BrN2O3 — CID 55917664

IUPAC(5-bromo-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(N2CCCN(C(=O)c3cc4cc(Br)ccc4o3)CC2)cc1
InChIInChI=1S/C21H21BrN2O3/c1-26-18-6-4-17(5-7-18)23-9-2-10-24(12-11-23)21(25)20-14-15-13-16(22)3-8-19(15)27-20/h3-8,13-14H,2,9-12H2,1H3
InChIKeyDEJHLBKRLSBNBZ-UHFFFAOYSA-N
MW429.31 g/mol
LogP4.56
Rot. Bonds3

About (5-bromo-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone

(5-bromo-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone (PubChem CID 55917664) has the molecular formula C21H21BrN2O3 and a molecular weight of 429.31 g/mol. Its IUPAC name is (5-bromo-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
PubChem CID55917664
Molecular FormulaC21H21BrN2O3
Molecular Weight429.31 g/mol
Exact Mass428.07
IUPAC Name(5-bromo-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(N2CCCN(C(=O)c3cc4cc(Br)ccc4o3)CC2)cc1
InChIInChI=1S/C21H21BrN2O3/c1-26-18-6-4-17(5-7-18)23-9-2-10-24(12-11-23)21(25)20-14-15-13-16(22)3-8-19(15)27-20/h3-8,13-14H,2,9-12H2,1H3
InChIKeyDEJHLBKRLSBNBZ-UHFFFAOYSA-N
XLogP4.56
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(5-bromo-1-benzofuran-2-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 46438689
(5-bromo-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 46437678
[4-(5-bromo-1-benzofuran-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 78865868
[4-(4-methoxyphenyl)piperazin-1-yl]-(7-methyl-1-benzofuran-2-yl)methanone
CID 48981638
(5-bromo-1-benzofuran-2-yl)-(1,4-diazepan-1-yl)methanone
CID 119414241
6-ethyl-2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]chromen-4-one
CID 4870327
(5-bromo-1-benzofuran-2-yl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 46431094
[4-(4-methoxyphenyl)piperazin-1-yl]-[5-(piperidin-1-ylmethyl)furan-2-yl]methanone
CID 35333195
(4-bromo-3,5-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 55413833
1-[4-(6-bromo-1-benzofuran-2-carbonyl)piperazin-1-yl]ethanone
CID 84576524
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 58748767
N-[1-(5-bromo-1-benzofuran-2-carbonyl)piperidin-4-yl]-N-methylacetamide
CID 49264037

Frequently Asked Questions

What is the IUPAC name of (5-bromo-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (5-bromo-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone (CID 55917664) is (5-bromo-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (5-bromo-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (5-bromo-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone is COc1ccc(N2CCCN(C(=O)c3cc4cc(Br)ccc4o3)CC2)cc1.
What is the InChIKey of (5-bromo-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is DEJHLBKRLSBNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O3/c1-26-18-6-4-17(5-7-18)23-9-2-10-24(12-11-23)21(25)20-14-15-13-16(22)3-8-19(15)27-20/h3-8,13-14H,2,9-12H2,1H3.
What are the key properties of (5-bromo-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
(5-bromo-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 429.31 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1-benzofuran-2-yl)-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 55917664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).