(E)-3-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-8-yl)prop-2-enoic acid

C11H12N2O3 — CID 59332879

IUPAC(E)-3-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-8-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc2c(c1)OCCCN2
InChIInChI=1S/C11H12N2O3/c14-10(15)3-2-8-6-9-11(13-7-8)12-4-1-5-16-9/h2-3,6-7H,1,4-5H2,(H,12,13)(H,14,15)/b3-2+
InChIKeyPNVBJLSSGORHKJ-NSCUHMNNSA-N
MW220.23 g/mol
LogP1.37
Rot. Bonds2

About (E)-3-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-8-yl)prop-2-enoic acid

(E)-3-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-8-yl)prop-2-enoic acid (PubChem CID 59332879) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is (E)-3-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-8-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-8-yl)prop-2-enoic acid
PubChem CID59332879
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name(E)-3-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-8-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc2c(c1)OCCCN2
InChIInChI=1S/C11H12N2O3/c14-10(15)3-2-8-6-9-11(13-7-8)12-4-1-5-16-9/h2-3,6-7H,1,4-5H2,(H,12,13)(H,14,15)/b3-2+
InChIKeyPNVBJLSSGORHKJ-NSCUHMNNSA-N
XLogP1.37
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-8-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-8-yl)prop-2-enoic acid (CID 59332879) is (E)-3-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-8-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-8-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-8-yl)prop-2-enoic acid is O=C(O)/C=C/c1cnc2c(c1)OCCCN2.
What is the InChIKey of (E)-3-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-8-yl)prop-2-enoic acid?
The InChIKey is PNVBJLSSGORHKJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H12N2O3/c14-10(15)3-2-8-6-9-11(13-7-8)12-4-1-5-16-9/h2-3,6-7H,1,4-5H2,(H,12,13)(H,14,15)/b3-2+.
What are the key properties of (E)-3-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-8-yl)prop-2-enoic acid?
(E)-3-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-8-yl)prop-2-enoic acid has a molecular weight of 220.23 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-8-yl)prop-2-enoic acid is sourced from PubChem (CID 59332879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).