5-(pyridin-3-ylmethyl)-8H-1,8-phenanthrolin-7-one

C18H13N3O — CID 123768984

IUPAC5-(pyridin-3-ylmethyl)-8H-1,8-phenanthrolin-7-one
SMILESO=c1[nH]ccc2c1cc(Cc1cccnc1)c1cccnc12
InChIInChI=1S/C18H13N3O/c22-18-16-10-13(9-12-3-1-6-19-11-12)14-4-2-7-20-17(14)15(16)5-8-21-18/h1-8,10-11H,9H2,(H,21,22)
InChIKeyLXUGRKMHDNVDJW-UHFFFAOYSA-N
MW287.32 g/mol
LogP3.06
Rot. Bonds2

About 5-(pyridin-3-ylmethyl)-8H-1,8-phenanthrolin-7-one

5-(pyridin-3-ylmethyl)-8H-1,8-phenanthrolin-7-one (PubChem CID 123768984) has the molecular formula C18H13N3O and a molecular weight of 287.32 g/mol. Its IUPAC name is 5-(pyridin-3-ylmethyl)-8H-1,8-phenanthrolin-7-one.

Molecular Properties

Compound Name5-(pyridin-3-ylmethyl)-8H-1,8-phenanthrolin-7-one
PubChem CID123768984
Molecular FormulaC18H13N3O
Molecular Weight287.32 g/mol
Exact Mass287.11
IUPAC Name5-(pyridin-3-ylmethyl)-8H-1,8-phenanthrolin-7-one
SMILESO=c1[nH]ccc2c1cc(Cc1cccnc1)c1cccnc12
InChIInChI=1S/C18H13N3O/c22-18-16-10-13(9-12-3-1-6-19-11-12)14-4-2-7-20-17(14)15(16)5-8-21-18/h1-8,10-11H,9H2,(H,21,22)
InChIKeyLXUGRKMHDNVDJW-UHFFFAOYSA-N
XLogP3.06
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 67356659
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2-pyridin-3-yl-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine
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1-(pyridin-3-ylmethyl)-9H-carbazole
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Frequently Asked Questions

What is the IUPAC name of 5-(pyridin-3-ylmethyl)-8H-1,8-phenanthrolin-7-one?
The IUPAC name of 5-(pyridin-3-ylmethyl)-8H-1,8-phenanthrolin-7-one (CID 123768984) is 5-(pyridin-3-ylmethyl)-8H-1,8-phenanthrolin-7-one.
What is the SMILES notation for 5-(pyridin-3-ylmethyl)-8H-1,8-phenanthrolin-7-one?
The canonical SMILES for 5-(pyridin-3-ylmethyl)-8H-1,8-phenanthrolin-7-one is O=c1[nH]ccc2c1cc(Cc1cccnc1)c1cccnc12.
What is the InChIKey of 5-(pyridin-3-ylmethyl)-8H-1,8-phenanthrolin-7-one?
The InChIKey is LXUGRKMHDNVDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O/c22-18-16-10-13(9-12-3-1-6-19-11-12)14-4-2-7-20-17(14)15(16)5-8-21-18/h1-8,10-11H,9H2,(H,21,22).
What are the key properties of 5-(pyridin-3-ylmethyl)-8H-1,8-phenanthrolin-7-one?
5-(pyridin-3-ylmethyl)-8H-1,8-phenanthrolin-7-one has a molecular weight of 287.32 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(pyridin-3-ylmethyl)-8H-1,8-phenanthrolin-7-one is sourced from PubChem (CID 123768984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).