4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-2-carboxylic acid

C15H14N2O4 — CID 43143014

IUPAC4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(Nc2ccc3c(c2)OCCCO3)ccn1
InChIInChI=1S/C15H14N2O4/c18-15(19)12-8-11(4-5-16-12)17-10-2-3-13-14(9-10)21-7-1-6-20-13/h2-5,8-9H,1,6-7H2,(H,16,17)(H,18,19)
InChIKeyCCISKENXIFPBQI-UHFFFAOYSA-N
MW286.29 g/mol
LogP2.68
Rot. Bonds3

About 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-2-carboxylic acid

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-2-carboxylic acid (PubChem CID 43143014) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-2-carboxylic acid
PubChem CID43143014
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(Nc2ccc3c(c2)OCCCO3)ccn1
InChIInChI=1S/C15H14N2O4/c18-15(19)12-8-11(4-5-16-12)17-10-2-3-13-14(9-10)21-7-1-6-20-13/h2-5,8-9H,1,6-7H2,(H,16,17)(H,18,19)
InChIKeyCCISKENXIFPBQI-UHFFFAOYSA-N
XLogP2.68
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,4-dimethylanilino)pyridine-2-carboxamide
CID 109219918
[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone
CID 109218172
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,5-dimethylanilino)pyridine-2-carboxamide
CID 109219984
4-(1,3-benzodioxol-5-ylamino)pyridine-2-carbothioamide
CID 55156079
[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-pyridinyl]-(2,3-dihydroindol-1-yl)methanone
CID 109219564
N-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-2-carboxamide
CID 109220965
4-(4-pyrrolidin-1-ylanilino)pyridine-2-carboxylic acid
CID 63180412
[4-(1,3-benzodioxol-5-ylamino)-2-pyridinyl]-(3-methylpiperidin-1-yl)methanone
CID 109218171
N-(3-chloro-2-methylphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-2-carboxamide
CID 109221115
4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[(2-methylphenyl)methyl]pyridine-2-carboxamide
CID 109210020
[4-(1,3-benzodioxol-5-ylamino)-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109213829
4-(1,3-benzodioxol-5-ylamino)-N-(3,5-dimethylphenyl)pyridine-2-carboxamide
CID 109219950

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-2-carboxylic acid?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-2-carboxylic acid (CID 43143014) is 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-2-carboxylic acid?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-2-carboxylic acid is O=C(O)c1cc(Nc2ccc3c(c2)OCCCO3)ccn1.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-2-carboxylic acid?
The InChIKey is CCISKENXIFPBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c18-15(19)12-8-11(4-5-16-12)17-10-2-3-13-14(9-10)21-7-1-6-20-13/h2-5,8-9H,1,6-7H2,(H,16,17)(H,18,19).
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-2-carboxylic acid?
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-2-carboxylic acid has a molecular weight of 286.29 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-2-carboxylic acid is sourced from PubChem (CID 43143014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).