3-[3-[[7-(4-fluorophenyl)-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-8-yl]sulfanyl]-2-hydroxypropyl]azetidine-1-carboxylic acid

C22H19F4N3O5S — CID 156507181

IUPAC3-[3-[[7-(4-fluorophenyl)-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-8-yl]sulfanyl]-2-hydroxypropyl]azetidine-1-carboxylic acid
SMILESO=C(O)N1CC(CC(O)CSc2c(-c3ccc(F)cc3)c(C(F)(F)F)cc3c(=O)[nH]c(=O)[nH]c23)C1
InChIInChI=1S/C22H19F4N3O5S/c23-12-3-1-11(2-4-12)16-15(22(24,25)26)6-14-17(27-20(32)28-19(14)31)18(16)35-9-13(30)5-10-7-29(8-10)21(33)34/h1-4,6,10,13,30H,5,7-9H2,(H,33,34)(H2,27,28,31,32)
InChIKeyFORVQVSXMJLYCJ-UHFFFAOYSA-N
MW513.47 g/mol
LogP3.49
Rot. Bonds6

About 3-[3-[[7-(4-fluorophenyl)-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-8-yl]sulfanyl]-2-hydroxypropyl]azetidine-1-carboxylic acid

3-[3-[[7-(4-fluorophenyl)-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-8-yl]sulfanyl]-2-hydroxypropyl]azetidine-1-carboxylic acid (PubChem CID 156507181) has the molecular formula C22H19F4N3O5S and a molecular weight of 513.47 g/mol. Its IUPAC name is 3-[3-[[7-(4-fluorophenyl)-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-8-yl]sulfanyl]-2-hydroxypropyl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-[[7-(4-fluorophenyl)-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-8-yl]sulfanyl]-2-hydroxypropyl]azetidine-1-carboxylic acid
PubChem CID156507181
Molecular FormulaC22H19F4N3O5S
Molecular Weight513.47 g/mol
Exact Mass513.10
IUPAC Name3-[3-[[7-(4-fluorophenyl)-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-8-yl]sulfanyl]-2-hydroxypropyl]azetidine-1-carboxylic acid
SMILESO=C(O)N1CC(CC(O)CSc2c(-c3ccc(F)cc3)c(C(F)(F)F)cc3c(=O)[nH]c(=O)[nH]c23)C1
InChIInChI=1S/C22H19F4N3O5S/c23-12-3-1-11(2-4-12)16-15(22(24,25)26)6-14-17(27-20(32)28-19(14)31)18(16)35-9-13(30)5-10-7-29(8-10)21(33)34/h1-4,6,10,13,30H,5,7-9H2,(H,33,34)(H2,27,28,31,32)
InChIKeyFORVQVSXMJLYCJ-UHFFFAOYSA-N
XLogP3.49
TPSA126.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.47
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[7-(4-fluorophenyl)-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-8-yl]sulfanyl]-2-hydroxypropyl]azetidine-1-carboxylic acid?
The IUPAC name of 3-[3-[[7-(4-fluorophenyl)-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-8-yl]sulfanyl]-2-hydroxypropyl]azetidine-1-carboxylic acid (CID 156507181) is 3-[3-[[7-(4-fluorophenyl)-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-8-yl]sulfanyl]-2-hydroxypropyl]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[3-[[7-(4-fluorophenyl)-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-8-yl]sulfanyl]-2-hydroxypropyl]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[3-[[7-(4-fluorophenyl)-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-8-yl]sulfanyl]-2-hydroxypropyl]azetidine-1-carboxylic acid is O=C(O)N1CC(CC(O)CSc2c(-c3ccc(F)cc3)c(C(F)(F)F)cc3c(=O)[nH]c(=O)[nH]c23)C1.
What is the InChIKey of 3-[3-[[7-(4-fluorophenyl)-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-8-yl]sulfanyl]-2-hydroxypropyl]azetidine-1-carboxylic acid?
The InChIKey is FORVQVSXMJLYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3O5S/c23-12-3-1-11(2-4-12)16-15(22(24,25)26)6-14-17(27-20(32)28-19(14)31)18(16)35-9-13(30)5-10-7-29(8-10)21(33)34/h1-4,6,10,13,30H,5,7-9H2,(H,33,34)(H2,27,28,31,32).
What are the key properties of 3-[3-[[7-(4-fluorophenyl)-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-8-yl]sulfanyl]-2-hydroxypropyl]azetidine-1-carboxylic acid?
3-[3-[[7-(4-fluorophenyl)-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-8-yl]sulfanyl]-2-hydroxypropyl]azetidine-1-carboxylic acid has a molecular weight of 513.47 g/mol, XLogP of 3.49, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[7-(4-fluorophenyl)-2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-8-yl]sulfanyl]-2-hydroxypropyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 156507181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).