methyl 4-[[4-(2-acetylbenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate

C23H24N2O5 — CID 118757948

IUPACmethyl 4-[[4-(2-acetylbenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN(C(=O)c3ccccc3C(C)=O)CCC2=O)cc1
InChIInChI=1S/C23H24N2O5/c1-16(26)19-5-3-4-6-20(19)22(28)24-12-11-21(27)25(14-13-24)15-17-7-9-18(10-8-17)23(29)30-2/h3-10H,11-15H2,1-2H3
InChIKeyXOZPPNXRVMSPLE-UHFFFAOYSA-N
MW408.45 g/mol
LogP2.55
Rot. Bonds5

About methyl 4-[[4-(2-acetylbenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate

methyl 4-[[4-(2-acetylbenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate (PubChem CID 118757948) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is methyl 4-[[4-(2-acetylbenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(2-acetylbenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate
PubChem CID118757948
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Namemethyl 4-[[4-(2-acetylbenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN(C(=O)c3ccccc3C(C)=O)CCC2=O)cc1
InChIInChI=1S/C23H24N2O5/c1-16(26)19-5-3-4-6-20(19)22(28)24-12-11-21(27)25(14-13-24)15-17-7-9-18(10-8-17)23(29)30-2/h3-10H,11-15H2,1-2H3
InChIKeyXOZPPNXRVMSPLE-UHFFFAOYSA-N
XLogP2.55
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[4-(2-acetylbenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[7-oxo-4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]methyl]benzoate
CID 42481434
methyl 3-[[4-(2-methylsulfanylbenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate
CID 26351026
4-[(4-methoxyphenyl)methyl]-1-(naphthalene-1-carbonyl)-1,4-diazepan-5-one
CID 26346067
methyl 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzoate
CID 28942654
1-[2-(dimethylamino)benzoyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one
CID 42484729
methyl 4-(2,3-dihydroindol-1-ylmethyl)benzoate
CID 6473082
[1-(2-acetylanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 46625675
methyl 4-[[4-[(4-methoxy-3-methylphenyl)methyl]-7-oxo-1,4-diazepan-1-yl]methyl]benzoate
CID 42538234
4-benzyl-1-(thiophene-3-carbonyl)-1,4-diazepan-5-one
CID 26360657
1-(1H-indole-2-carbonyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
CID 42467254
methyl 4-[[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-7-oxo-1,4-diazepan-1-yl]methyl]benzoate
CID 26403501
4-[(4-methoxyphenyl)methyl]-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one
CID 26351285

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(2-acetylbenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-(2-acetylbenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate (CID 118757948) is methyl 4-[[4-(2-acetylbenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(2-acetylbenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-(2-acetylbenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCN(C(=O)c3ccccc3C(C)=O)CCC2=O)cc1.
What is the InChIKey of methyl 4-[[4-(2-acetylbenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate?
The InChIKey is XOZPPNXRVMSPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-16(26)19-5-3-4-6-20(19)22(28)24-12-11-21(27)25(14-13-24)15-17-7-9-18(10-8-17)23(29)30-2/h3-10H,11-15H2,1-2H3.
What are the key properties of methyl 4-[[4-(2-acetylbenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate?
methyl 4-[[4-(2-acetylbenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate has a molecular weight of 408.45 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(2-acetylbenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate is sourced from PubChem (CID 118757948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).