2-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid

C17H18N4O4 — CID 159154945

IUPAC2-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid
SMILESO=C(O)N1CCc2cn(-c3ccc(N4CCOC4=O)cc3)nc2CC1
InChIInChI=1S/C17H18N4O4/c22-16(23)19-7-5-12-11-21(18-15(12)6-8-19)14-3-1-13(2-4-14)20-9-10-25-17(20)24/h1-4,11H,5-10H2,(H,22,23)
InChIKeyKJTPHQXWJMXWJB-UHFFFAOYSA-N
MW342.36 g/mol
LogP1.91
Rot. Bonds2

About 2-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid

2-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid (PubChem CID 159154945) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 2-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid
PubChem CID159154945
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name2-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid
SMILESO=C(O)N1CCc2cn(-c3ccc(N4CCOC4=O)cc3)nc2CC1
InChIInChI=1S/C17H18N4O4/c22-16(23)19-7-5-12-11-21(18-15(12)6-8-19)14-3-1-13(2-4-14)20-9-10-25-17(20)24/h1-4,11H,5-10H2,(H,22,23)
InChIKeyKJTPHQXWJMXWJB-UHFFFAOYSA-N
XLogP1.91
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid?
The IUPAC name of 2-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid (CID 159154945) is 2-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid.
What is the SMILES notation for 2-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid?
The canonical SMILES for 2-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid is O=C(O)N1CCc2cn(-c3ccc(N4CCOC4=O)cc3)nc2CC1.
What is the InChIKey of 2-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid?
The InChIKey is KJTPHQXWJMXWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c22-16(23)19-7-5-12-11-21(18-15(12)6-8-19)14-3-1-13(2-4-14)20-9-10-25-17(20)24/h1-4,11H,5-10H2,(H,22,23).
What are the key properties of 2-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid?
2-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid has a molecular weight of 342.36 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid is sourced from PubChem (CID 159154945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).