4-[5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-3-pyridinyl]benzonitrile

C23H17N3O — CID 58255426

IUPAC4-[5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-3-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-c2cncc(-c3cc4c5c(c3)CCN5C(=O)CC4)c2)cc1
InChIInChI=1S/C23H17N3O/c24-12-15-1-3-16(4-2-15)20-11-21(14-25-13-20)19-9-17-5-6-22(27)26-8-7-18(10-19)23(17)26/h1-4,9-11,13-14H,5-8H2
InChIKeyMHHLUYVTJPJJKN-UHFFFAOYSA-N
MW351.41 g/mol
LogP4.12
Rot. Bonds2

About 4-[5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-3-pyridinyl]benzonitrile

4-[5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-3-pyridinyl]benzonitrile (PubChem CID 58255426) has the molecular formula C23H17N3O and a molecular weight of 351.41 g/mol. Its IUPAC name is 4-[5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-3-pyridinyl]benzonitrile
PubChem CID58255426
Molecular FormulaC23H17N3O
Molecular Weight351.41 g/mol
Exact Mass351.14
IUPAC Name4-[5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-3-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-c2cncc(-c3cc4c5c(c3)CCN5C(=O)CC4)c2)cc1
InChIInChI=1S/C23H17N3O/c24-12-15-1-3-16(4-2-15)20-11-21(14-25-13-20)19-9-17-5-6-22(27)26-8-7-18(10-19)23(17)26/h1-4,9-11,13-14H,5-8H2
InChIKeyMHHLUYVTJPJJKN-UHFFFAOYSA-N
XLogP4.12
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-3-pyridinyl]benzonitrile?
The IUPAC name of 4-[5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-3-pyridinyl]benzonitrile (CID 58255426) is 4-[5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-3-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-3-pyridinyl]benzonitrile?
The canonical SMILES for 4-[5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-3-pyridinyl]benzonitrile is N#Cc1ccc(-c2cncc(-c3cc4c5c(c3)CCN5C(=O)CC4)c2)cc1.
What is the InChIKey of 4-[5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-3-pyridinyl]benzonitrile?
The InChIKey is MHHLUYVTJPJJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O/c24-12-15-1-3-16(4-2-15)20-11-21(14-25-13-20)19-9-17-5-6-22(27)26-8-7-18(10-19)23(17)26/h1-4,9-11,13-14H,5-8H2.
What are the key properties of 4-[5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-3-pyridinyl]benzonitrile?
4-[5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-3-pyridinyl]benzonitrile has a molecular weight of 351.41 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-3-pyridinyl]benzonitrile is sourced from PubChem (CID 58255426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).