2-[1-[2-(4-oxoquinazolin-3-yl)acetyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C21H20N4O4 — CID 86265400

IUPAC2-[1-[2-(4-oxoquinazolin-3-yl)acetyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C(Cn1cnc2ccccc2c1=O)N1CC(N2C(=O)C3CC=CCC3C2=O)C1
InChIInChI=1S/C21H20N4O4/c26-18(11-24-12-22-17-8-4-3-7-16(17)19(24)27)23-9-13(10-23)25-20(28)14-5-1-2-6-15(14)21(25)29/h1-4,7-8,12-15H,5-6,9-11H2
InChIKeyZCLBIRVJXBBMRY-UHFFFAOYSA-N
MW392.42 g/mol
LogP0.56
Rot. Bonds3

About 2-[1-[2-(4-oxoquinazolin-3-yl)acetyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[1-[2-(4-oxoquinazolin-3-yl)acetyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 86265400) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 2-[1-[2-(4-oxoquinazolin-3-yl)acetyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[2-(4-oxoquinazolin-3-yl)acetyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID86265400
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name2-[1-[2-(4-oxoquinazolin-3-yl)acetyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C(Cn1cnc2ccccc2c1=O)N1CC(N2C(=O)C3CC=CCC3C2=O)C1
InChIInChI=1S/C21H20N4O4/c26-18(11-24-12-22-17-8-4-3-7-16(17)19(24)27)23-9-13(10-23)25-20(28)14-5-1-2-6-15(14)21(25)29/h1-4,7-8,12-15H,5-6,9-11H2
InChIKeyZCLBIRVJXBBMRY-UHFFFAOYSA-N
XLogP0.56
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-oxoquinazolin-3-yl)acetyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[1-[2-(4-oxoquinazolin-3-yl)acetyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 86265400) is 2-[1-[2-(4-oxoquinazolin-3-yl)acetyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[1-[2-(4-oxoquinazolin-3-yl)acetyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[1-[2-(4-oxoquinazolin-3-yl)acetyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C(Cn1cnc2ccccc2c1=O)N1CC(N2C(=O)C3CC=CCC3C2=O)C1.
What is the InChIKey of 2-[1-[2-(4-oxoquinazolin-3-yl)acetyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is ZCLBIRVJXBBMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c26-18(11-24-12-22-17-8-4-3-7-16(17)19(24)27)23-9-13(10-23)25-20(28)14-5-1-2-6-15(14)21(25)29/h1-4,7-8,12-15H,5-6,9-11H2.
What are the key properties of 2-[1-[2-(4-oxoquinazolin-3-yl)acetyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[1-[2-(4-oxoquinazolin-3-yl)acetyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 392.42 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-oxoquinazolin-3-yl)acetyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 86265400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).