1-[(2,4-difluorophenyl)methyl]-7-fluoro-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one

C21H11F6N3O2 — CID 51033687

IUPAC1-[(2,4-difluorophenyl)methyl]-7-fluoro-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
SMILESO=c1ncn(Cc2ccc(F)cc2F)c2cc(F)c(Oc3ncccc3C(F)(F)F)cc12
InChIInChI=1S/C21H11F6N3O2/c22-12-4-3-11(15(23)6-12)9-30-10-29-19(31)13-7-18(16(24)8-17(13)30)32-20-14(21(25,26)27)2-1-5-28-20/h1-8,10H,9H2
InChIKeyIPLBJRILNUWLQL-UHFFFAOYSA-N
MW451.33 g/mol
LogP5.07
Rot. Bonds4

About 1-[(2,4-difluorophenyl)methyl]-7-fluoro-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one

1-[(2,4-difluorophenyl)methyl]-7-fluoro-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one (PubChem CID 51033687) has the molecular formula C21H11F6N3O2 and a molecular weight of 451.33 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-7-fluoro-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-7-fluoro-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
PubChem CID51033687
Molecular FormulaC21H11F6N3O2
Molecular Weight451.33 g/mol
Exact Mass451.08
IUPAC Name1-[(2,4-difluorophenyl)methyl]-7-fluoro-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
SMILESO=c1ncn(Cc2ccc(F)cc2F)c2cc(F)c(Oc3ncccc3C(F)(F)F)cc12
InChIInChI=1S/C21H11F6N3O2/c22-12-4-3-11(15(23)6-12)9-30-10-29-19(31)13-7-18(16(24)8-17(13)30)32-20-14(21(25,26)27)2-1-5-28-20/h1-8,10H,9H2
InChIKeyIPLBJRILNUWLQL-UHFFFAOYSA-N
XLogP5.07
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.33
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2,4-difluorophenyl)methyl]-7-fluoro-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-7-fluoro-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-7-fluoro-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one (CID 51033687) is 1-[(2,4-difluorophenyl)methyl]-7-fluoro-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-7-fluoro-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-7-fluoro-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one is O=c1ncn(Cc2ccc(F)cc2F)c2cc(F)c(Oc3ncccc3C(F)(F)F)cc12.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-7-fluoro-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The InChIKey is IPLBJRILNUWLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F6N3O2/c22-12-4-3-11(15(23)6-12)9-30-10-29-19(31)13-7-18(16(24)8-17(13)30)32-20-14(21(25,26)27)2-1-5-28-20/h1-8,10H,9H2.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-7-fluoro-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
1-[(2,4-difluorophenyl)methyl]-7-fluoro-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one has a molecular weight of 451.33 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-7-fluoro-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one is sourced from PubChem (CID 51033687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).