6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pyridine-2-carboxylic acid

C16H16N2O4 — CID 122054456

IUPAC6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(NCc2cccc3c2OCCCO3)n1
InChIInChI=1S/C16H16N2O4/c19-16(20)12-5-2-7-14(18-12)17-10-11-4-1-6-13-15(11)22-9-3-8-21-13/h1-2,4-7H,3,8-10H2,(H,17,18)(H,19,20)
InChIKeySORWDATXWSSPAH-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.55
Rot. Bonds4

About 6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pyridine-2-carboxylic acid

6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pyridine-2-carboxylic acid (PubChem CID 122054456) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pyridine-2-carboxylic acid
PubChem CID122054456
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(NCc2cccc3c2OCCCO3)n1
InChIInChI=1S/C16H16N2O4/c19-16(20)12-5-2-7-14(18-12)17-10-11-4-1-6-13-15(11)22-9-3-8-21-13/h1-2,4-7H,3,8-10H2,(H,17,18)(H,19,20)
InChIKeySORWDATXWSSPAH-UHFFFAOYSA-N
XLogP2.55
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pyrazine-2-carboxamide
CID 133385526
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-6-(trifluoromethyl)pyridin-2-amine
CID 133385590
6-(naphthalen-1-ylmethylamino)pyridine-2-carboxylic acid
CID 62369628
6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpyrimidin-4-amine
CID 133385486
3-[(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)methyl]benzoic acid
CID 120509959
6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-ethylpyridine-3-carboxamide
CID 133385493
6-[[2-(trifluoromethyl)phenyl]methylamino]pyridine-2-carboxylic acid
CID 62879966
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-2-phenylacetic acid
CID 120510360
6-[(2-piperidin-1-ylsulfonylphenyl)methylamino]pyridine-2-carboxylic acid
CID 122053220
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-5-nitropyridin-2-amine
CID 133385570
[1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclopropyl]methanol
CID 115763090
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-6-ethoxypyrazin-2-amine
CID 133385646

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pyridine-2-carboxylic acid?
The IUPAC name of 6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pyridine-2-carboxylic acid (CID 122054456) is 6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pyridine-2-carboxylic acid?
The canonical SMILES for 6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pyridine-2-carboxylic acid is O=C(O)c1cccc(NCc2cccc3c2OCCCO3)n1.
What is the InChIKey of 6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pyridine-2-carboxylic acid?
The InChIKey is SORWDATXWSSPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c19-16(20)12-5-2-7-14(18-12)17-10-11-4-1-6-13-15(11)22-9-3-8-21-13/h1-2,4-7H,3,8-10H2,(H,17,18)(H,19,20).
What are the key properties of 6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pyridine-2-carboxylic acid?
6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pyridine-2-carboxylic acid has a molecular weight of 300.31 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pyridine-2-carboxylic acid is sourced from PubChem (CID 122054456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).