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

C25H23N3O4 — CID 70656745

IUPAC7-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(C#CCN3C(=O)c4ccccc4C3=O)ccc21
InChIInChI=1S/C25H23N3O4/c1-5-27-19-13-12-16(15-20(19)26(4)23(31)25(2,3)24(27)32)9-8-14-28-21(29)17-10-6-7-11-18(17)22(28)30/h6-7,10-13,15H,5,14H2,1-4H3
InChIKeyZXKWNCLTDVJTNL-UHFFFAOYSA-N
MW429.48 g/mol
LogP2.69
Rot. Bonds2

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

7-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione (PubChem CID 70656745) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is 7-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name7-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
PubChem CID70656745
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name7-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(C)(C)C(=O)N(C)c2cc(C#CCN3C(=O)c4ccccc4C3=O)ccc21
InChIInChI=1S/C25H23N3O4/c1-5-27-19-13-12-16(15-20(19)26(4)23(31)25(2,3)24(27)32)9-8-14-28-21(29)17-10-6-7-11-18(17)22(28)30/h6-7,10-13,15H,5,14H2,1-4H3
InChIKeyZXKWNCLTDVJTNL-UHFFFAOYSA-N
XLogP2.69
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 7-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione (CID 70656745) is 7-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-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)prop-1-ynyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 7-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione is CCN1C(=O)C(C)(C)C(=O)N(C)c2cc(C#CCN3C(=O)c4ccccc4C3=O)ccc21.
What is the InChIKey of 7-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
The InChIKey is ZXKWNCLTDVJTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-5-27-19-13-12-16(15-20(19)26(4)23(31)25(2,3)24(27)32)9-8-14-28-21(29)17-10-6-7-11-18(17)22(28)30/h6-7,10-13,15H,5,14H2,1-4H3.
What are the key properties of 7-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione?
7-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione has a molecular weight of 429.48 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-1-ethyl-3,3,5-trimethyl-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 70656745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).