methyl 4-[[7-oxo-4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]methyl]benzoate

C23H26N2O4 — CID 42481434

IUPACmethyl 4-[[7-oxo-4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN(C(=O)CCc3ccccc3)CCC2=O)cc1
InChIInChI=1S/C23H26N2O4/c1-29-23(28)20-10-7-19(8-11-20)17-25-16-15-24(14-13-22(25)27)21(26)12-9-18-5-3-2-4-6-18/h2-8,10-11H,9,12-17H2,1H3
InChIKeyIFUHYUONXUHPJN-UHFFFAOYSA-N
MW394.47 g/mol
LogP2.67
Rot. Bonds6

About methyl 4-[[7-oxo-4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]methyl]benzoate

methyl 4-[[7-oxo-4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]methyl]benzoate (PubChem CID 42481434) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is methyl 4-[[7-oxo-4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[7-oxo-4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]methyl]benzoate
PubChem CID42481434
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Namemethyl 4-[[7-oxo-4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN(C(=O)CCc3ccccc3)CCC2=O)cc1
InChIInChI=1S/C23H26N2O4/c1-29-23(28)20-10-7-19(8-11-20)17-25-16-15-24(14-13-22(25)27)21(26)12-9-18-5-3-2-4-6-18/h2-8,10-11H,9,12-17H2,1H3
InChIKeyIFUHYUONXUHPJN-UHFFFAOYSA-N
XLogP2.67
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[7-oxo-4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[4-(2-acetylbenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate
CID 118757948
1-(4-phenylbutanoyl)-4-propyl-1,4-diazepan-5-one
CID 26280630
methyl 4-[[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]amino]benzoate
CID 109002062
methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate
CID 5009939
4-benzyl-1-[2-(3-chlorophenyl)acetyl]-1,4-diazepan-5-one
CID 42366762
4-[(4-methoxyphenyl)methyl]-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one
CID 26351285
methyl 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzoate
CID 28942654
methyl 4-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]benzoate;hydrochloride
CID 167311591
1-(3-cyclopentylpropanoyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
CID 26360727
methyl 3-[[4-(2-methylsulfanylbenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate
CID 26351026
methyl 4-(3-phenylpropanoyl)benzoate
CID 11184731
3-phenyl-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 48867078

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[7-oxo-4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[7-oxo-4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]methyl]benzoate (CID 42481434) is methyl 4-[[7-oxo-4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[7-oxo-4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[7-oxo-4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCN(C(=O)CCc3ccccc3)CCC2=O)cc1.
What is the InChIKey of methyl 4-[[7-oxo-4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]methyl]benzoate?
The InChIKey is IFUHYUONXUHPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-29-23(28)20-10-7-19(8-11-20)17-25-16-15-24(14-13-22(25)27)21(26)12-9-18-5-3-2-4-6-18/h2-8,10-11H,9,12-17H2,1H3.
What are the key properties of methyl 4-[[7-oxo-4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]methyl]benzoate?
methyl 4-[[7-oxo-4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]methyl]benzoate has a molecular weight of 394.47 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[7-oxo-4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]methyl]benzoate is sourced from PubChem (CID 42481434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).