1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepine-7-carboxylic acid

C9H10N2O3 — CID 130067287

IUPAC1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepine-7-carboxylic acid
SMILESO=C(O)c1cnc2c(c1)COCCN2
InChIInChI=1S/C9H10N2O3/c12-9(13)6-3-7-5-14-2-1-10-8(7)11-4-6/h3-4H,1-2,5H2,(H,10,11)(H,12,13)
InChIKeyFXJINTCHWCFEST-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.72
Rot. Bonds1

About 1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepine-7-carboxylic acid

1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepine-7-carboxylic acid (PubChem CID 130067287) has the molecular formula C9H10N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is 1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepine-7-carboxylic acid.

Molecular Properties

Compound Name1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepine-7-carboxylic acid
PubChem CID130067287
Molecular FormulaC9H10N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC Name1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepine-7-carboxylic acid
SMILESO=C(O)c1cnc2c(c1)COCCN2
InChIInChI=1S/C9H10N2O3/c12-9(13)6-3-7-5-14-2-1-10-8(7)11-4-6/h3-4H,1-2,5H2,(H,10,11)(H,12,13)
InChIKeyFXJINTCHWCFEST-UHFFFAOYSA-N
XLogP0.72
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepine-7-carboxylic acid?
The IUPAC name of 1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepine-7-carboxylic acid (CID 130067287) is 1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepine-7-carboxylic acid.
What is the SMILES notation for 1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepine-7-carboxylic acid?
The canonical SMILES for 1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepine-7-carboxylic acid is O=C(O)c1cnc2c(c1)COCCN2.
What is the InChIKey of 1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepine-7-carboxylic acid?
The InChIKey is FXJINTCHWCFEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3/c12-9(13)6-3-7-5-14-2-1-10-8(7)11-4-6/h3-4H,1-2,5H2,(H,10,11)(H,12,13).
What are the key properties of 1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepine-7-carboxylic acid?
1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepine-7-carboxylic acid has a molecular weight of 194.19 g/mol, XLogP of 0.72, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepine-7-carboxylic acid is sourced from PubChem (CID 130067287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).