7-[3-(1,3-dioxoisoindol-2-yl)propoxy]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione

C25H27N3O5 — CID 68673362

IUPAC7-[3-(1,3-dioxoisoindol-2-yl)propoxy]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN3C(=O)c4ccccc4C3=O)ccc21
InChIInChI=1S/C25H27N3O5/c1-5-27-19-12-11-16(15-20(19)26(4)23(31)25(2,3)24(27)32)33-14-8-13-28-21(29)17-9-6-7-10-18(17)22(28)30/h6-7,9-12,15H,5,8,13-14H2,1-4H3
InChIKeyPUYKWRISRCARFB-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.11
Rot. Bonds6

About 7-[3-(1,3-dioxoisoindol-2-yl)propoxy]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione

7-[3-(1,3-dioxoisoindol-2-yl)propoxy]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione (PubChem CID 68673362) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is 7-[3-(1,3-dioxoisoindol-2-yl)propoxy]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name7-[3-(1,3-dioxoisoindol-2-yl)propoxy]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
PubChem CID68673362
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name7-[3-(1,3-dioxoisoindol-2-yl)propoxy]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN3C(=O)c4ccccc4C3=O)ccc21
InChIInChI=1S/C25H27N3O5/c1-5-27-19-12-11-16(15-20(19)26(4)23(31)25(2,3)24(27)32)33-14-8-13-28-21(29)17-9-6-7-10-18(17)22(28)30/h6-7,9-12,15H,5,8,13-14H2,1-4H3
InChIKeyPUYKWRISRCARFB-UHFFFAOYSA-N
XLogP3.11
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(1,3-dioxoisoindol-2-yl)propoxy]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 7-[3-(1,3-dioxoisoindol-2-yl)propoxy]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione (CID 68673362) is 7-[3-(1,3-dioxoisoindol-2-yl)propoxy]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 7-[3-(1,3-dioxoisoindol-2-yl)propoxy]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 7-[3-(1,3-dioxoisoindol-2-yl)propoxy]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(OCCCN3C(=O)c4ccccc4C3=O)ccc21.
What is the InChIKey of 7-[3-(1,3-dioxoisoindol-2-yl)propoxy]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The InChIKey is PUYKWRISRCARFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-5-27-19-12-11-16(15-20(19)26(4)23(31)25(2,3)24(27)32)33-14-8-13-28-21(29)17-9-6-7-10-18(17)22(28)30/h6-7,9-12,15H,5,8,13-14H2,1-4H3.
What are the key properties of 7-[3-(1,3-dioxoisoindol-2-yl)propoxy]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
7-[3-(1,3-dioxoisoindol-2-yl)propoxy]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione has a molecular weight of 449.51 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(1,3-dioxoisoindol-2-yl)propoxy]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 68673362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).