6-(4-fluorophenyl)-9,10-dimethoxy-6aH-isoindolo[2,3-a]quinazoline-5,11-dione

C23H17FN2O4 — CID 659352

IUPAC6-(4-fluorophenyl)-9,10-dimethoxy-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
SMILESCOc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(c3ccc(F)cc3)C21
InChIInChI=1S/C23H17FN2O4/c1-29-18-12-11-16-19(20(18)30-2)23(28)26-17-6-4-3-5-15(17)22(27)25(21(16)26)14-9-7-13(24)8-10-14/h3-12,21H,1-2H3
InChIKeyJTHCYBASZXMCHA-UHFFFAOYSA-N
MW404.40 g/mol
LogP4.16
Rot. Bonds3

About 6-(4-fluorophenyl)-9,10-dimethoxy-6aH-isoindolo[2,3-a]quinazoline-5,11-dione

6-(4-fluorophenyl)-9,10-dimethoxy-6aH-isoindolo[2,3-a]quinazoline-5,11-dione (PubChem CID 659352) has the molecular formula C23H17FN2O4 and a molecular weight of 404.40 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-9,10-dimethoxy-6aH-isoindolo[2,3-a]quinazoline-5,11-dione.

Molecular Properties

Compound Name6-(4-fluorophenyl)-9,10-dimethoxy-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
PubChem CID659352
Molecular FormulaC23H17FN2O4
Molecular Weight404.40 g/mol
Exact Mass404.12
IUPAC Name6-(4-fluorophenyl)-9,10-dimethoxy-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
SMILESCOc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(c3ccc(F)cc3)C21
InChIInChI=1S/C23H17FN2O4/c1-29-18-12-11-16-19(20(18)30-2)23(28)26-17-6-4-3-5-15(17)22(27)25(21(16)26)14-9-7-13(24)8-10-14/h3-12,21H,1-2H3
InChIKeyJTHCYBASZXMCHA-UHFFFAOYSA-N
XLogP4.16
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-9,10-dimethoxy-6aH-isoindolo[2,3-a]quinazoline-5,11-dione?
The IUPAC name of 6-(4-fluorophenyl)-9,10-dimethoxy-6aH-isoindolo[2,3-a]quinazoline-5,11-dione (CID 659352) is 6-(4-fluorophenyl)-9,10-dimethoxy-6aH-isoindolo[2,3-a]quinazoline-5,11-dione.
What is the SMILES notation for 6-(4-fluorophenyl)-9,10-dimethoxy-6aH-isoindolo[2,3-a]quinazoline-5,11-dione?
The canonical SMILES for 6-(4-fluorophenyl)-9,10-dimethoxy-6aH-isoindolo[2,3-a]quinazoline-5,11-dione is COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(c3ccc(F)cc3)C21.
What is the InChIKey of 6-(4-fluorophenyl)-9,10-dimethoxy-6aH-isoindolo[2,3-a]quinazoline-5,11-dione?
The InChIKey is JTHCYBASZXMCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O4/c1-29-18-12-11-16-19(20(18)30-2)23(28)26-17-6-4-3-5-15(17)22(27)25(21(16)26)14-9-7-13(24)8-10-14/h3-12,21H,1-2H3.
What are the key properties of 6-(4-fluorophenyl)-9,10-dimethoxy-6aH-isoindolo[2,3-a]quinazoline-5,11-dione?
6-(4-fluorophenyl)-9,10-dimethoxy-6aH-isoindolo[2,3-a]quinazoline-5,11-dione has a molecular weight of 404.40 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-9,10-dimethoxy-6aH-isoindolo[2,3-a]quinazoline-5,11-dione is sourced from PubChem (CID 659352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).