4-(1,4-oxazepan-4-ylmethyl)pyridine-2-carboxylic acid

C12H16N2O3 — CID 63884770

IUPAC4-(1,4-oxazepan-4-ylmethyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(CN2CCCOCC2)ccn1
InChIInChI=1S/C12H16N2O3/c15-12(16)11-8-10(2-3-13-11)9-14-4-1-6-17-7-5-14/h2-3,8H,1,4-7,9H2,(H,15,16)
InChIKeyDFMVTKAAIQGGPL-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.00
Rot. Bonds3

About 4-(1,4-oxazepan-4-ylmethyl)pyridine-2-carboxylic acid

4-(1,4-oxazepan-4-ylmethyl)pyridine-2-carboxylic acid (PubChem CID 63884770) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-(1,4-oxazepan-4-ylmethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(1,4-oxazepan-4-ylmethyl)pyridine-2-carboxylic acid
PubChem CID63884770
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name4-(1,4-oxazepan-4-ylmethyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(CN2CCCOCC2)ccn1
InChIInChI=1S/C12H16N2O3/c15-12(16)11-8-10(2-3-13-11)9-14-4-1-6-17-7-5-14/h2-3,8H,1,4-7,9H2,(H,15,16)
InChIKeyDFMVTKAAIQGGPL-UHFFFAOYSA-N
XLogP1.00
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]pyridine-2-carboxylic acid
CID 63883208
4-[(4-tert-butylpiperazin-1-yl)methyl]pyridine-2-carboxylic acid
CID 63881276
[4-(morpholin-4-ylmethyl)-2-pyridinyl]methanol
CID 18799862
4-(1,4-oxazepan-4-ylmethyl)-N-propylpyridin-2-amine
CID 55139785
4-[(4-propylpiperidin-1-yl)methyl]pyridine-2-carboxylic acid
CID 63883219
4-[(2-tert-butyl-4-pyridinyl)methyl]morpholine
CID 58209224
4-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]pyridine-2-carboxylic acid
CID 63885544
2,4-bis(morpholin-4-ylmethyl)-6-(1,4-oxazepan-4-ylmethyl)phenol
CID 144964322
N-chloro-4-(morpholin-4-ylmethyl)pyridin-2-amine
CID 87380885
[4-(1,4-oxazepan-4-ylmethyl)phenyl]methanol
CID 112631236
2-fluoro-4-(1,4-oxazepan-4-ylmethyl)phenol
CID 107694057
4-[(4-acetyl-1,4-diazepan-1-yl)methyl]pyridine-2-carbothioamide
CID 63881119

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-oxazepan-4-ylmethyl)pyridine-2-carboxylic acid?
The IUPAC name of 4-(1,4-oxazepan-4-ylmethyl)pyridine-2-carboxylic acid (CID 63884770) is 4-(1,4-oxazepan-4-ylmethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(1,4-oxazepan-4-ylmethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 4-(1,4-oxazepan-4-ylmethyl)pyridine-2-carboxylic acid is O=C(O)c1cc(CN2CCCOCC2)ccn1.
What is the InChIKey of 4-(1,4-oxazepan-4-ylmethyl)pyridine-2-carboxylic acid?
The InChIKey is DFMVTKAAIQGGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c15-12(16)11-8-10(2-3-13-11)9-14-4-1-6-17-7-5-14/h2-3,8H,1,4-7,9H2,(H,15,16).
What are the key properties of 4-(1,4-oxazepan-4-ylmethyl)pyridine-2-carboxylic acid?
4-(1,4-oxazepan-4-ylmethyl)pyridine-2-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-oxazepan-4-ylmethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 63884770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).