5,11-dihydro-[1]benzoxepino[3,4-b]pyridine-11-carboxylic acid

C14H11NO3 — CID 10421800

IUPAC5,11-dihydro-[1]benzoxepino[3,4-b]pyridine-11-carboxylic acid
SMILESO=C(O)C1c2ccccc2OCc2ncccc21
InChIInChI=1S/C14H11NO3/c16-14(17)13-9-5-3-7-15-11(9)8-18-12-6-2-1-4-10(12)13/h1-7,13H,8H2,(H,16,17)
InChIKeyPZIDWHZNWWYYLL-UHFFFAOYSA-N
MW241.25 g/mol
LogP2.19
Rot. Bonds1

About 5,11-dihydro-[1]benzoxepino[3,4-b]pyridine-11-carboxylic acid

5,11-dihydro-[1]benzoxepino[3,4-b]pyridine-11-carboxylic acid (PubChem CID 10421800) has the molecular formula C14H11NO3 and a molecular weight of 241.25 g/mol. Its IUPAC name is 5,11-dihydro-[1]benzoxepino[3,4-b]pyridine-11-carboxylic acid.

Molecular Properties

Compound Name5,11-dihydro-[1]benzoxepino[3,4-b]pyridine-11-carboxylic acid
PubChem CID10421800
Molecular FormulaC14H11NO3
Molecular Weight241.25 g/mol
Exact Mass241.07
IUPAC Name5,11-dihydro-[1]benzoxepino[3,4-b]pyridine-11-carboxylic acid
SMILESO=C(O)C1c2ccccc2OCc2ncccc21
InChIInChI=1S/C14H11NO3/c16-14(17)13-9-5-3-7-15-11(9)8-18-12-6-2-1-4-10(12)13/h1-7,13H,8H2,(H,16,17)
InChIKeyPZIDWHZNWWYYLL-UHFFFAOYSA-N
XLogP2.19
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(11R)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-amine
CID 129362353
sodium;hydride;9H-xanthene-9-carboxylic acid
CID 174314940
(11S)-9-methyl-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-ol
CID 129395201
3-oxo-4H-chromene-4-carbonyl chloride
CID 22956846
bis(N-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-dimethylethane-1,2-diamine);hydrate;hexahydrochloride
CID 24837897
N-(1-azabicyclo[2.2.2]octan-3-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-amine
CID 13469343
N-cyclohexyl-N'-(5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)propane-1,3-diamine
CID 13469337
tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylic acid
CID 12515647
11-cyclopropyl-5H-[1]benzoxepino[3,4-b]pyridin-11-ol
CID 42635064
(11S)-2-methoxy-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid
CID 129362599
(11S)-2-propan-2-yl-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid
CID 129362319
3-hydroxy-9H-xanthene-9-carboxylic acid
CID 22117056

Frequently Asked Questions

What is the IUPAC name of 5,11-dihydro-[1]benzoxepino[3,4-b]pyridine-11-carboxylic acid?
The IUPAC name of 5,11-dihydro-[1]benzoxepino[3,4-b]pyridine-11-carboxylic acid (CID 10421800) is 5,11-dihydro-[1]benzoxepino[3,4-b]pyridine-11-carboxylic acid.
What is the SMILES notation for 5,11-dihydro-[1]benzoxepino[3,4-b]pyridine-11-carboxylic acid?
The canonical SMILES for 5,11-dihydro-[1]benzoxepino[3,4-b]pyridine-11-carboxylic acid is O=C(O)C1c2ccccc2OCc2ncccc21.
What is the InChIKey of 5,11-dihydro-[1]benzoxepino[3,4-b]pyridine-11-carboxylic acid?
The InChIKey is PZIDWHZNWWYYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO3/c16-14(17)13-9-5-3-7-15-11(9)8-18-12-6-2-1-4-10(12)13/h1-7,13H,8H2,(H,16,17).
What are the key properties of 5,11-dihydro-[1]benzoxepino[3,4-b]pyridine-11-carboxylic acid?
5,11-dihydro-[1]benzoxepino[3,4-b]pyridine-11-carboxylic acid has a molecular weight of 241.25 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-dihydro-[1]benzoxepino[3,4-b]pyridine-11-carboxylic acid is sourced from PubChem (CID 10421800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).