1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone

C23H25ClN2O3 — CID 55474754

IUPAC1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
SMILESCOc1ccc2c(CC(=O)N3CCCN(Cc4ccc(Cl)cc4)CC3)coc2c1
InChIInChI=1S/C23H25ClN2O3/c1-28-20-7-8-21-18(16-29-22(21)14-20)13-23(27)26-10-2-9-25(11-12-26)15-17-3-5-19(24)6-4-17/h3-8,14,16H,2,9-13,15H2,1H3
InChIKeyWPJOEEBZCUSAAH-UHFFFAOYSA-N
MW412.92 g/mol
LogP4.37
Rot. Bonds5

About 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone

1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone (PubChem CID 55474754) has the molecular formula C23H25ClN2O3 and a molecular weight of 412.92 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
PubChem CID55474754
Molecular FormulaC23H25ClN2O3
Molecular Weight412.92 g/mol
Exact Mass412.16
IUPAC Name1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
SMILESCOc1ccc2c(CC(=O)N3CCCN(Cc4ccc(Cl)cc4)CC3)coc2c1
InChIInChI=1S/C23H25ClN2O3/c1-28-20-7-8-21-18(16-29-22(21)14-20)13-23(27)26-10-2-9-25(11-12-26)15-17-3-5-19(24)6-4-17/h3-8,14,16H,2,9-13,15H2,1H3
InChIKeyWPJOEEBZCUSAAH-UHFFFAOYSA-N
XLogP4.37
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone with MolForge

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Related Compounds

2-(6-methoxy-1-benzofuran-3-yl)-1-[(4R)-4-methylazepan-1-yl]ethanone
CID 95138656
tert-butyl 4-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]piperazine-1-carboxylate
CID 34019092
2-(5-methoxy-1-benzofuran-3-yl)-1-pyrrolidin-1-ylethanone
CID 110488784
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 38375787
3-(4-chlorophenoxy)-1-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 55712977
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 51292547
4-hydroxy-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]piperidine-4-carboxylic acid
CID 119251257
1-[4-(2-aminoethyl)-4-hydroxypiperidin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 136560958
N-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]acetamide
CID 24620152
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 2664203
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 119411464
1-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 7922202

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone?
The IUPAC name of 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone (CID 55474754) is 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone?
The canonical SMILES for 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone is COc1ccc2c(CC(=O)N3CCCN(Cc4ccc(Cl)cc4)CC3)coc2c1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone?
The InChIKey is WPJOEEBZCUSAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O3/c1-28-20-7-8-21-18(16-29-22(21)14-20)13-23(27)26-10-2-9-25(11-12-26)15-17-3-5-19(24)6-4-17/h3-8,14,16H,2,9-13,15H2,1H3.
What are the key properties of 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone?
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone has a molecular weight of 412.92 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone is sourced from PubChem (CID 55474754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).