methyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-1,4-diazepane-1-carboxylate

C19H23N3O5 — CID 110798997

IUPACmethyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(C(=O)CCCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C19H23N3O5/c1-27-19(26)21-10-5-9-20(12-13-21)16(23)8-4-11-22-17(24)14-6-2-3-7-15(14)18(22)25/h2-3,6-7H,4-5,8-13H2,1H3
InChIKeyZGVBISWUNCOXGC-UHFFFAOYSA-N
MW373.41 g/mol
LogP1.36
Rot. Bonds4

About methyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-1,4-diazepane-1-carboxylate

methyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-1,4-diazepane-1-carboxylate (PubChem CID 110798997) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is methyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-1,4-diazepane-1-carboxylate
PubChem CID110798997
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Namemethyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(C(=O)CCCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C19H23N3O5/c1-27-19(26)21-10-5-9-20(12-13-21)16(23)8-4-11-22-17(24)14-6-2-3-7-15(14)18(22)25/h2-3,6-7H,4-5,8-13H2,1H3
InChIKeyZGVBISWUNCOXGC-UHFFFAOYSA-N
XLogP1.36
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepane-1-carboxylate
CID 110798783
2-(4-oxo-4-piperidin-1-ylbutyl)isoindole-1,3-dione
CID 802386
2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108536789
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate
CID 29326060
2-[4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108543881
2-[4-(4-methoxypiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 110725297
2-[4-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108533634
2-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 9079094
2-[4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 108569620
2-[4-(4-cyclopentylpiperazin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 134020573
4-(1,3-dioxoisoindol-2-yl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]butanamide
CID 110407023
N-butan-2-yl-2-[4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazin-1-yl]acetamide
CID 55563654

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of methyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-1,4-diazepane-1-carboxylate (CID 110798997) is methyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for methyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for methyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-1,4-diazepane-1-carboxylate is COC(=O)N1CCCN(C(=O)CCCN2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of methyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-1,4-diazepane-1-carboxylate?
The InChIKey is ZGVBISWUNCOXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5/c1-27-19(26)21-10-5-9-20(12-13-21)16(23)8-4-11-22-17(24)14-6-2-3-7-15(14)18(22)25/h2-3,6-7H,4-5,8-13H2,1H3.
What are the key properties of methyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-1,4-diazepane-1-carboxylate?
methyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-1,4-diazepane-1-carboxylate has a molecular weight of 373.41 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110798997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).