7-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepine-2-carboxylic acid

C24H20FN3O4S — CID 90198723

IUPAC7-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepine-2-carboxylic acid
SMILESO=C(O)N1CCCc2c(sc3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc23)C1
InChIInChI=1S/C24H20FN3O4S/c25-15-3-4-16(26-12-15)14-32-18-7-9-28(23(29)11-18)17-5-6-21-20(10-17)19-2-1-8-27(24(30)31)13-22(19)33-21/h3-7,9-12H,1-2,8,13-14H2,(H,30,31)
InChIKeyDABZGVZZODXECS-UHFFFAOYSA-N
MW465.51 g/mol
LogP4.59
Rot. Bonds4

About 7-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepine-2-carboxylic acid

7-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepine-2-carboxylic acid (PubChem CID 90198723) has the molecular formula C24H20FN3O4S and a molecular weight of 465.51 g/mol. Its IUPAC name is 7-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepine-2-carboxylic acid.

Molecular Properties

Compound Name7-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepine-2-carboxylic acid
PubChem CID90198723
Molecular FormulaC24H20FN3O4S
Molecular Weight465.51 g/mol
Exact Mass465.12
IUPAC Name7-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepine-2-carboxylic acid
SMILESO=C(O)N1CCCc2c(sc3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc23)C1
InChIInChI=1S/C24H20FN3O4S/c25-15-3-4-16(26-12-15)14-32-18-7-9-28(23(29)11-18)17-5-6-21-20(10-17)19-2-1-8-27(24(30)31)13-22(19)33-21/h3-7,9-12H,1-2,8,13-14H2,(H,30,31)
InChIKeyDABZGVZZODXECS-UHFFFAOYSA-N
XLogP4.59
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepine-2-carboxylic acid?
The IUPAC name of 7-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepine-2-carboxylic acid (CID 90198723) is 7-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepine-2-carboxylic acid.
What is the SMILES notation for 7-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepine-2-carboxylic acid?
The canonical SMILES for 7-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepine-2-carboxylic acid is O=C(O)N1CCCc2c(sc3ccc(-n4ccc(OCc5ccc(F)cn5)cc4=O)cc23)C1.
What is the InChIKey of 7-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepine-2-carboxylic acid?
The InChIKey is DABZGVZZODXECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O4S/c25-15-3-4-16(26-12-15)14-32-18-7-9-28(23(29)11-18)17-5-6-21-20(10-17)19-2-1-8-27(24(30)31)13-22(19)33-21/h3-7,9-12H,1-2,8,13-14H2,(H,30,31).
What are the key properties of 7-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepine-2-carboxylic acid?
7-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepine-2-carboxylic acid has a molecular weight of 465.51 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepine-2-carboxylic acid is sourced from PubChem (CID 90198723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).