6-(difluoromethyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione

C18H11F2N3O2 — CID 166085950

IUPAC6-(difluoromethyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2ccc(C(F)F)cc2c(=O)n1-c1cncc2ccccc12
InChIInChI=1S/C18H11F2N3O2/c19-16(20)10-5-6-14-13(7-10)17(24)23(18(25)22-14)15-9-21-8-11-3-1-2-4-12(11)15/h1-9,16H,(H,22,25)
InChIKeyQJIMHZACUQGSEU-UHFFFAOYSA-N
MW339.30 g/mol
LogP3.16
Rot. Bonds2

About 6-(difluoromethyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione

6-(difluoromethyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione (PubChem CID 166085950) has the molecular formula C18H11F2N3O2 and a molecular weight of 339.30 g/mol. Its IUPAC name is 6-(difluoromethyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name6-(difluoromethyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
PubChem CID166085950
Molecular FormulaC18H11F2N3O2
Molecular Weight339.30 g/mol
Exact Mass339.08
IUPAC Name6-(difluoromethyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2ccc(C(F)F)cc2c(=O)n1-c1cncc2ccccc12
InChIInChI=1S/C18H11F2N3O2/c19-16(20)10-5-6-14-13(7-10)17(24)23(18(25)22-14)15-9-21-8-11-3-1-2-4-12(11)15/h1-9,16H,(H,22,25)
InChIKeyQJIMHZACUQGSEU-UHFFFAOYSA-N
XLogP3.16
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
The IUPAC name of 6-(difluoromethyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione (CID 166085950) is 6-(difluoromethyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione.
What is the SMILES notation for 6-(difluoromethyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
The canonical SMILES for 6-(difluoromethyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione is O=c1[nH]c2ccc(C(F)F)cc2c(=O)n1-c1cncc2ccccc12.
What is the InChIKey of 6-(difluoromethyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
The InChIKey is QJIMHZACUQGSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F2N3O2/c19-16(20)10-5-6-14-13(7-10)17(24)23(18(25)22-14)15-9-21-8-11-3-1-2-4-12(11)15/h1-9,16H,(H,22,25).
What are the key properties of 6-(difluoromethyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione?
6-(difluoromethyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione has a molecular weight of 339.30 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione is sourced from PubChem (CID 166085950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).