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

C23H28N2O4 — CID 42538234

IUPACmethyl 4-[[4-[(4-methoxy-3-methylphenyl)methyl]-7-oxo-1,4-diazepan-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN(Cc3ccc(OC)c(C)c3)CCC2=O)cc1
InChIInChI=1S/C23H28N2O4/c1-17-14-19(6-9-21(17)28-2)15-24-11-10-22(26)25(13-12-24)16-18-4-7-20(8-5-18)23(27)29-3/h4-9,14H,10-13,15-16H2,1-3H3
InChIKeyLSEJCIRTKPTAOA-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.02
Rot. Bonds6

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

methyl 4-[[4-[(4-methoxy-3-methylphenyl)methyl]-7-oxo-1,4-diazepan-1-yl]methyl]benzoate (PubChem CID 42538234) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is methyl 4-[[4-[(4-methoxy-3-methylphenyl)methyl]-7-oxo-1,4-diazepan-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(4-methoxy-3-methylphenyl)methyl]-7-oxo-1,4-diazepan-1-yl]methyl]benzoate
PubChem CID42538234
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Namemethyl 4-[[4-[(4-methoxy-3-methylphenyl)methyl]-7-oxo-1,4-diazepan-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN(Cc3ccc(OC)c(C)c3)CCC2=O)cc1
InChIInChI=1S/C23H28N2O4/c1-17-14-19(6-9-21(17)28-2)15-24-11-10-22(26)25(13-12-24)16-18-4-7-20(8-5-18)23(27)29-3/h4-9,14H,10-13,15-16H2,1-3H3
InChIKeyLSEJCIRTKPTAOA-UHFFFAOYSA-N
XLogP3.02
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 4-[[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-7-oxo-1,4-diazepan-1-yl]methyl]benzoate
CID 26403501
methyl 4-[[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate
CID 8721055
2-[4-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 65061983
methyl 3-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 8721345
4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-amine
CID 82291366
methyl 4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzoate
CID 60711017
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
methyl 4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]benzoate
CID 28942654
(2-chlorophenyl)-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 110399284
methyl 4-[[4-(2-acetylbenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate
CID 118757948
methyl 4-[[7-oxo-4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]methyl]benzoate
CID 42481434
methyl 4-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]benzoate
CID 9126421

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(4-methoxy-3-methylphenyl)methyl]-7-oxo-1,4-diazepan-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[(4-methoxy-3-methylphenyl)methyl]-7-oxo-1,4-diazepan-1-yl]methyl]benzoate (CID 42538234) is methyl 4-[[4-[(4-methoxy-3-methylphenyl)methyl]-7-oxo-1,4-diazepan-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[(4-methoxy-3-methylphenyl)methyl]-7-oxo-1,4-diazepan-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[(4-methoxy-3-methylphenyl)methyl]-7-oxo-1,4-diazepan-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCN(Cc3ccc(OC)c(C)c3)CCC2=O)cc1.
What is the InChIKey of methyl 4-[[4-[(4-methoxy-3-methylphenyl)methyl]-7-oxo-1,4-diazepan-1-yl]methyl]benzoate?
The InChIKey is LSEJCIRTKPTAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-17-14-19(6-9-21(17)28-2)15-24-11-10-22(26)25(13-12-24)16-18-4-7-20(8-5-18)23(27)29-3/h4-9,14H,10-13,15-16H2,1-3H3.
What are the key properties of methyl 4-[[4-[(4-methoxy-3-methylphenyl)methyl]-7-oxo-1,4-diazepan-1-yl]methyl]benzoate?
methyl 4-[[4-[(4-methoxy-3-methylphenyl)methyl]-7-oxo-1,4-diazepan-1-yl]methyl]benzoate has a molecular weight of 396.49 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(4-methoxy-3-methylphenyl)methyl]-7-oxo-1,4-diazepan-1-yl]methyl]benzoate is sourced from PubChem (CID 42538234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).