2-(4-pyridin-2-ylphenyl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-one

C21H15N3O — CID 25113762

IUPAC2-(4-pyridin-2-ylphenyl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-one
SMILESO=C1CCn2c(-c3ccc(-c4ccccn4)cc3)nc3cccc1c32
InChIInChI=1S/C21H15N3O/c25-19-11-13-24-20-16(19)4-3-6-18(20)23-21(24)15-9-7-14(8-10-15)17-5-1-2-12-22-17/h1-10,12H,11,13H2
InChIKeyXBGUMYRMQKLELD-UHFFFAOYSA-N
MW325.37 g/mol
LogP4.35
Rot. Bonds2

About 2-(4-pyridin-2-ylphenyl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-one

2-(4-pyridin-2-ylphenyl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-one (PubChem CID 25113762) has the molecular formula C21H15N3O and a molecular weight of 325.37 g/mol. Its IUPAC name is 2-(4-pyridin-2-ylphenyl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-one.

Molecular Properties

Compound Name2-(4-pyridin-2-ylphenyl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-one
PubChem CID25113762
Molecular FormulaC21H15N3O
Molecular Weight325.37 g/mol
Exact Mass325.12
IUPAC Name2-(4-pyridin-2-ylphenyl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-one
SMILESO=C1CCn2c(-c3ccc(-c4ccccn4)cc3)nc3cccc1c32
InChIInChI=1S/C21H15N3O/c25-19-11-13-24-20-16(19)4-3-6-18(20)23-21(24)15-9-7-14(8-10-15)17-5-1-2-12-22-17/h1-10,12H,11,13H2
InChIKeyXBGUMYRMQKLELD-UHFFFAOYSA-N
XLogP4.35
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-pyridin-2-ylphenyl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-one?
The IUPAC name of 2-(4-pyridin-2-ylphenyl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-one (CID 25113762) is 2-(4-pyridin-2-ylphenyl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-one.
What is the SMILES notation for 2-(4-pyridin-2-ylphenyl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-one?
The canonical SMILES for 2-(4-pyridin-2-ylphenyl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-one is O=C1CCn2c(-c3ccc(-c4ccccn4)cc3)nc3cccc1c32.
What is the InChIKey of 2-(4-pyridin-2-ylphenyl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-one?
The InChIKey is XBGUMYRMQKLELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O/c25-19-11-13-24-20-16(19)4-3-6-18(20)23-21(24)15-9-7-14(8-10-15)17-5-1-2-12-22-17/h1-10,12H,11,13H2.
What are the key properties of 2-(4-pyridin-2-ylphenyl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-one?
2-(4-pyridin-2-ylphenyl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-one has a molecular weight of 325.37 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyridin-2-ylphenyl)-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-9-one is sourced from PubChem (CID 25113762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).