5-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]-1-benzofuran-2-carboxylic acid

C20H18N2O5 — CID 120690723

IUPAC5-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2cc(NC(=O)c3cc4c([nH]c3=O)CCCCC4)ccc2o1
InChIInChI=1S/C20H18N2O5/c23-18(14-9-11-4-2-1-3-5-15(11)22-19(14)24)21-13-6-7-16-12(8-13)10-17(27-16)20(25)26/h6-10H,1-5H2,(H,21,23)(H,22,24)(H,25,26)
InChIKeyGTHNUZXNSDLKDF-UHFFFAOYSA-N
MW366.37 g/mol
LogP3.34
Rot. Bonds3

About 5-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]-1-benzofuran-2-carboxylic acid

5-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]-1-benzofuran-2-carboxylic acid (PubChem CID 120690723) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is 5-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]-1-benzofuran-2-carboxylic acid
PubChem CID120690723
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name5-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2cc(NC(=O)c3cc4c([nH]c3=O)CCCCC4)ccc2o1
InChIInChI=1S/C20H18N2O5/c23-18(14-9-11-4-2-1-3-5-15(11)22-19(14)24)21-13-6-7-16-12(8-13)10-17(27-16)20(25)26/h6-10H,1-5H2,(H,21,23)(H,22,24)(H,25,26)
InChIKeyGTHNUZXNSDLKDF-UHFFFAOYSA-N
XLogP3.34
TPSA112.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]-1-benzofuran-2-carboxylic acid (CID 120690723) is 5-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]-1-benzofuran-2-carboxylic acid is O=C(O)c1cc2cc(NC(=O)c3cc4c([nH]c3=O)CCCCC4)ccc2o1.
What is the InChIKey of 5-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]-1-benzofuran-2-carboxylic acid?
The InChIKey is GTHNUZXNSDLKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c23-18(14-9-11-4-2-1-3-5-15(11)22-19(14)24)21-13-6-7-16-12(8-13)10-17(27-16)20(25)26/h6-10H,1-5H2,(H,21,23)(H,22,24)(H,25,26).
What are the key properties of 5-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]-1-benzofuran-2-carboxylic acid?
5-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]-1-benzofuran-2-carboxylic acid has a molecular weight of 366.37 g/mol, XLogP of 3.34, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 120690723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).