5-[2-(furan-2-yl)azepane-1-carbonyl]pyridine-2-carboxylic acid

C17H18N2O4 — CID 119136063

IUPAC5-[2-(furan-2-yl)azepane-1-carbonyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)N2CCCCCC2c2ccco2)cn1
InChIInChI=1S/C17H18N2O4/c20-16(12-7-8-13(17(21)22)18-11-12)19-9-3-1-2-5-14(19)15-6-4-10-23-15/h4,6-8,10-11,14H,1-3,5,9H2,(H,21,22)
InChIKeyXTVMQBQYZGDSRZ-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.13
Rot. Bonds3

About 5-[2-(furan-2-yl)azepane-1-carbonyl]pyridine-2-carboxylic acid

5-[2-(furan-2-yl)azepane-1-carbonyl]pyridine-2-carboxylic acid (PubChem CID 119136063) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 5-[2-(furan-2-yl)azepane-1-carbonyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(furan-2-yl)azepane-1-carbonyl]pyridine-2-carboxylic acid
PubChem CID119136063
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name5-[2-(furan-2-yl)azepane-1-carbonyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)N2CCCCCC2c2ccco2)cn1
InChIInChI=1S/C17H18N2O4/c20-16(12-7-8-13(17(21)22)18-11-12)19-9-3-1-2-5-14(19)15-6-4-10-23-15/h4,6-8,10-11,14H,1-3,5,9H2,(H,21,22)
InChIKeyXTVMQBQYZGDSRZ-UHFFFAOYSA-N
XLogP3.13
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2S)-2-(furan-2-yl)azepane-1-carbonyl]-1H-pyrazin-2-one
CID 97210433
(6-chloropyrazin-2-yl)-[2-(furan-2-yl)azepan-1-yl]methanone
CID 102562615
4-[(2S)-2-(furan-2-yl)pyrrolidine-1-carbonyl]benzoic acid
CID 124701060
5-[2-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]pyridine-2-carboxylic acid
CID 119126423
(4-ethylsulfonylphenyl)-[(2R)-2-(furan-2-yl)piperidin-1-yl]methanone
CID 95352268
[(2S)-2-(furan-2-yl)azepan-1-yl]-pyrrolidin-1-ylmethanone
CID 95728453
[2-(furan-2-yl)azepan-1-yl]-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanone
CID 74231471
[(2R)-2-(furan-2-yl)azepan-1-yl]-(1-phenyltriazol-4-yl)methanone
CID 95725001
[(2R)-2-(furan-2-yl)azepan-1-yl]-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone
CID 125165574
[2-(furan-2-yl)azepan-1-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone
CID 70768765
4-[2-(furan-2-yl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120674179
trans-(1R,2R)-2-[(2R)-2-(furan-2-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 99851614

Frequently Asked Questions

What is the IUPAC name of 5-[2-(furan-2-yl)azepane-1-carbonyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[2-(furan-2-yl)azepane-1-carbonyl]pyridine-2-carboxylic acid (CID 119136063) is 5-[2-(furan-2-yl)azepane-1-carbonyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[2-(furan-2-yl)azepane-1-carbonyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[2-(furan-2-yl)azepane-1-carbonyl]pyridine-2-carboxylic acid is O=C(O)c1ccc(C(=O)N2CCCCCC2c2ccco2)cn1.
What is the InChIKey of 5-[2-(furan-2-yl)azepane-1-carbonyl]pyridine-2-carboxylic acid?
The InChIKey is XTVMQBQYZGDSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c20-16(12-7-8-13(17(21)22)18-11-12)19-9-3-1-2-5-14(19)15-6-4-10-23-15/h4,6-8,10-11,14H,1-3,5,9H2,(H,21,22).
What are the key properties of 5-[2-(furan-2-yl)azepane-1-carbonyl]pyridine-2-carboxylic acid?
5-[2-(furan-2-yl)azepane-1-carbonyl]pyridine-2-carboxylic acid has a molecular weight of 314.34 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(furan-2-yl)azepane-1-carbonyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 119136063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).