2-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione

C24H16FN3O3 — CID 1076042

IUPAC2-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C24H16FN3O3/c25-15-9-11-16(12-10-15)28-21(26-20-8-4-3-7-19(20)24(28)31)13-14-27-22(29)17-5-1-2-6-18(17)23(27)30/h1-12H,13-14H2
InChIKeyVUZZGTWEOWUNET-UHFFFAOYSA-N
MW413.41 g/mol
LogP3.36
Rot. Bonds4

About 2-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione

2-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione (PubChem CID 1076042) has the molecular formula C24H16FN3O3 and a molecular weight of 413.41 g/mol. Its IUPAC name is 2-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione
PubChem CID1076042
Molecular FormulaC24H16FN3O3
Molecular Weight413.41 g/mol
Exact Mass413.12
IUPAC Name2-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C24H16FN3O3/c25-15-9-11-16(12-10-15)28-21(26-20-8-4-3-7-19(20)24(28)31)13-14-27-22(29)17-5-1-2-6-18(17)23(27)30/h1-12H,13-14H2
InChIKeyVUZZGTWEOWUNET-UHFFFAOYSA-N
XLogP3.36
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione (CID 1076042) is 2-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione?
The InChIKey is VUZZGTWEOWUNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FN3O3/c25-15-9-11-16(12-10-15)28-21(26-20-8-4-3-7-19(20)24(28)31)13-14-27-22(29)17-5-1-2-6-18(17)23(27)30/h1-12H,13-14H2.
What are the key properties of 2-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione?
2-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione has a molecular weight of 413.41 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 1076042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).