2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yloxy)-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone

C26H29N3O2 — CID 22720332

IUPAC2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yloxy)-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone
SMILESO=C(COc1ccc2c3c1CCCN3CCC2)c1c2n(c3ccccc13)CCNCC2
InChIInChI=1S/C26H29N3O2/c30-23(25-19-6-1-2-8-21(19)29-16-13-27-12-11-22(25)29)17-31-24-10-9-18-5-3-14-28-15-4-7-20(24)26(18)28/h1-2,6,8-10,27H,3-5,7,11-17H2
InChIKeyNYQDWUMUVPLUTD-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.75
Rot. Bonds4

About 2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yloxy)-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone

2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yloxy)-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone (PubChem CID 22720332) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yloxy)-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone.

Molecular Properties

Compound Name2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yloxy)-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone
PubChem CID22720332
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yloxy)-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone
SMILESO=C(COc1ccc2c3c1CCCN3CCC2)c1c2n(c3ccccc13)CCNCC2
InChIInChI=1S/C26H29N3O2/c30-23(25-19-6-1-2-8-21(19)29-16-13-27-12-11-22(25)29)17-31-24-10-9-18-5-3-14-28-15-4-7-20(24)26(18)28/h1-2,6,8-10,27H,3-5,7,11-17H2
InChIKeyNYQDWUMUVPLUTD-UHFFFAOYSA-N
XLogP3.75
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yloxy)-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yloxy)-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone?
The IUPAC name of 2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yloxy)-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone (CID 22720332) is 2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yloxy)-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone.
What is the SMILES notation for 2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yloxy)-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone?
The canonical SMILES for 2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yloxy)-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone is O=C(COc1ccc2c3c1CCCN3CCC2)c1c2n(c3ccccc13)CCNCC2.
What is the InChIKey of 2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yloxy)-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone?
The InChIKey is NYQDWUMUVPLUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c30-23(25-19-6-1-2-8-21(19)29-16-13-27-12-11-22(25)29)17-31-24-10-9-18-5-3-14-28-15-4-7-20(24)26(18)28/h1-2,6,8-10,27H,3-5,7,11-17H2.
What are the key properties of 2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yloxy)-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone?
2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yloxy)-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone has a molecular weight of 415.54 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yloxy)-1-(2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indol-11-yl)ethanone is sourced from PubChem (CID 22720332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).