2-[1-[(4-fluorophenyl)methyl]-5-methylperoxysulfanyl-7,7a-dihydropyrrolo[2,3-b]pyridin-2-yl]-1,3-oxazole

C18H16FN3O3S — CID 135698205

IUPAC2-[1-[(4-fluorophenyl)methyl]-5-methylperoxysulfanyl-7,7a-dihydropyrrolo[2,3-b]pyridin-2-yl]-1,3-oxazole
SMILESCOOSC1=CNC2C(=C1)C=C(c1ncco1)N2Cc1ccc(F)cc1
InChIInChI=1S/C18H16FN3O3S/c1-23-25-26-15-8-13-9-16(18-20-6-7-24-18)22(17(13)21-10-15)11-12-2-4-14(19)5-3-12/h2-10,17,21H,11H2,1H3
InChIKeyUBFVAMJOPYLUCU-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.59
Rot. Bonds6

About 2-[1-[(4-fluorophenyl)methyl]-5-methylperoxysulfanyl-7,7a-dihydropyrrolo[2,3-b]pyridin-2-yl]-1,3-oxazole

2-[1-[(4-fluorophenyl)methyl]-5-methylperoxysulfanyl-7,7a-dihydropyrrolo[2,3-b]pyridin-2-yl]-1,3-oxazole (PubChem CID 135698205) has the molecular formula C18H16FN3O3S and a molecular weight of 373.41 g/mol. Its IUPAC name is 2-[1-[(4-fluorophenyl)methyl]-5-methylperoxysulfanyl-7,7a-dihydropyrrolo[2,3-b]pyridin-2-yl]-1,3-oxazole.

Molecular Properties

Compound Name2-[1-[(4-fluorophenyl)methyl]-5-methylperoxysulfanyl-7,7a-dihydropyrrolo[2,3-b]pyridin-2-yl]-1,3-oxazole
PubChem CID135698205
Molecular FormulaC18H16FN3O3S
Molecular Weight373.41 g/mol
Exact Mass373.09
IUPAC Name2-[1-[(4-fluorophenyl)methyl]-5-methylperoxysulfanyl-7,7a-dihydropyrrolo[2,3-b]pyridin-2-yl]-1,3-oxazole
SMILESCOOSC1=CNC2C(=C1)C=C(c1ncco1)N2Cc1ccc(F)cc1
InChIInChI=1S/C18H16FN3O3S/c1-23-25-26-15-8-13-9-16(18-20-6-7-24-18)22(17(13)21-10-15)11-12-2-4-14(19)5-3-12/h2-10,17,21H,11H2,1H3
InChIKeyUBFVAMJOPYLUCU-UHFFFAOYSA-N
XLogP3.59
TPSA59.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-fluorophenyl)methyl]-5-methylperoxysulfanyl-7,7a-dihydropyrrolo[2,3-b]pyridin-2-yl]-1,3-oxazole?
The IUPAC name of 2-[1-[(4-fluorophenyl)methyl]-5-methylperoxysulfanyl-7,7a-dihydropyrrolo[2,3-b]pyridin-2-yl]-1,3-oxazole (CID 135698205) is 2-[1-[(4-fluorophenyl)methyl]-5-methylperoxysulfanyl-7,7a-dihydropyrrolo[2,3-b]pyridin-2-yl]-1,3-oxazole.
What is the SMILES notation for 2-[1-[(4-fluorophenyl)methyl]-5-methylperoxysulfanyl-7,7a-dihydropyrrolo[2,3-b]pyridin-2-yl]-1,3-oxazole?
The canonical SMILES for 2-[1-[(4-fluorophenyl)methyl]-5-methylperoxysulfanyl-7,7a-dihydropyrrolo[2,3-b]pyridin-2-yl]-1,3-oxazole is COOSC1=CNC2C(=C1)C=C(c1ncco1)N2Cc1ccc(F)cc1.
What is the InChIKey of 2-[1-[(4-fluorophenyl)methyl]-5-methylperoxysulfanyl-7,7a-dihydropyrrolo[2,3-b]pyridin-2-yl]-1,3-oxazole?
The InChIKey is UBFVAMJOPYLUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3S/c1-23-25-26-15-8-13-9-16(18-20-6-7-24-18)22(17(13)21-10-15)11-12-2-4-14(19)5-3-12/h2-10,17,21H,11H2,1H3.
What are the key properties of 2-[1-[(4-fluorophenyl)methyl]-5-methylperoxysulfanyl-7,7a-dihydropyrrolo[2,3-b]pyridin-2-yl]-1,3-oxazole?
2-[1-[(4-fluorophenyl)methyl]-5-methylperoxysulfanyl-7,7a-dihydropyrrolo[2,3-b]pyridin-2-yl]-1,3-oxazole has a molecular weight of 373.41 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-fluorophenyl)methyl]-5-methylperoxysulfanyl-7,7a-dihydropyrrolo[2,3-b]pyridin-2-yl]-1,3-oxazole is sourced from PubChem (CID 135698205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).