8-[3-(2-phenylethynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazine

C26H21N3O2 — CID 177374457

IUPAC8-[3-(2-phenylethynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazine
SMILESC(#Cc1c[nH]c2ncc(-c3ccc4c(c3)OCC3COCCN43)cc12)c1ccccc1
InChIInChI=1S/C26H21N3O2/c1-2-4-18(5-3-1)6-7-20-14-27-26-23(20)12-21(15-28-26)19-8-9-24-25(13-19)31-17-22-16-30-11-10-29(22)24/h1-5,8-9,12-15,22H,10-11,16-17H2,(H,27,28)
InChIKeyONCUSEMGWGCABZ-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.23
Rot. Bonds1

About 8-[3-(2-phenylethynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazine

8-[3-(2-phenylethynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazine (PubChem CID 177374457) has the molecular formula C26H21N3O2 and a molecular weight of 407.47 g/mol. Its IUPAC name is 8-[3-(2-phenylethynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazine.

Molecular Properties

Compound Name8-[3-(2-phenylethynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazine
PubChem CID177374457
Molecular FormulaC26H21N3O2
Molecular Weight407.47 g/mol
Exact Mass407.16
IUPAC Name8-[3-(2-phenylethynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazine
SMILESC(#Cc1c[nH]c2ncc(-c3ccc4c(c3)OCC3COCCN43)cc12)c1ccccc1
InChIInChI=1S/C26H21N3O2/c1-2-4-18(5-3-1)6-7-20-14-27-26-23(20)12-21(15-28-26)19-8-9-24-25(13-19)31-17-22-16-30-11-10-29(22)24/h1-5,8-9,12-15,22H,10-11,16-17H2,(H,27,28)
InChIKeyONCUSEMGWGCABZ-UHFFFAOYSA-N
XLogP4.23
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(2-phenylethynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazine?
The IUPAC name of 8-[3-(2-phenylethynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazine (CID 177374457) is 8-[3-(2-phenylethynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazine.
What is the SMILES notation for 8-[3-(2-phenylethynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazine?
The canonical SMILES for 8-[3-(2-phenylethynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazine is C(#Cc1c[nH]c2ncc(-c3ccc4c(c3)OCC3COCCN43)cc12)c1ccccc1.
What is the InChIKey of 8-[3-(2-phenylethynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazine?
The InChIKey is ONCUSEMGWGCABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O2/c1-2-4-18(5-3-1)6-7-20-14-27-26-23(20)12-21(15-28-26)19-8-9-24-25(13-19)31-17-22-16-30-11-10-29(22)24/h1-5,8-9,12-15,22H,10-11,16-17H2,(H,27,28).
What are the key properties of 8-[3-(2-phenylethynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazine?
8-[3-(2-phenylethynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazine has a molecular weight of 407.47 g/mol, XLogP of 4.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(2-phenylethynyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazine is sourced from PubChem (CID 177374457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).