(12S)-3-benzyl-12-pyridin-3-yl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one

C23H19N3O — CID 124879775

About (12S)-3-benzyl-12-pyridin-3-yl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one

(12S)-3-benzyl-12-pyridin-3-yl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one (PubChem CID 124879775) has the molecular formula C23H19N3O and a molecular weight of 353.43 g/mol. Its IUPAC name is (12S)-3-benzyl-12-pyridin-3-yl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one.

Molecular Properties

• Compound Name: (12S)-3-benzyl-12-pyridin-3-yl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
• PubChem CID: 124879775
• Molecular Formula: C23H19N3O
• Molecular Weight: 353.43 g/mol
• Exact Mass: 353.15
• IUPAC Name: (12S)-3-benzyl-12-pyridin-3-yl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
• SMILES: O=C1C[C@@H](c2cccnc2)c2cn(Cc3ccccc3)c3cccc(c23)N1
• InChI: InChI=1S/C23H19N3O/c27-22-12-18(17-8-5-11-24-13-17)19-15-26(14-16-6-2-1-3-7-16)21-10-4-9-20(25-22)23(19)21/h1-11,13,15,18H,12,14H2,(H,25,27)/t18-/m0/s1
• InChIKey: WBIISJMHFXEBIJ-SFHVURJKSA-N
• XLogP: 4.56
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.43
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (12S)-3-benzyl-12-pyridin-3-yl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one?

The IUPAC name of (12S)-3-benzyl-12-pyridin-3-yl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one (CID 124879775) is (12S)-3-benzyl-12-pyridin-3-yl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one.

What is the SMILES notation for (12S)-3-benzyl-12-pyridin-3-yl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one?

The canonical SMILES for (12S)-3-benzyl-12-pyridin-3-yl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one is O=C1C[C@@H](c2cccnc2)c2cn(Cc3ccccc3)c3cccc(c23)N1.

What is the InChIKey of (12S)-3-benzyl-12-pyridin-3-yl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one?

The InChIKey is WBIISJMHFXEBIJ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H19N3O/c27-22-12-18(17-8-5-11-24-13-17)19-15-26(14-16-6-2-1-3-7-16)21-10-4-9-20(25-22)23(19)21/h1-11,13,15,18H,12,14H2,(H,25,27)/t18-/m0/s1.

What are the key properties of (12S)-3-benzyl-12-pyridin-3-yl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one?

(12S)-3-benzyl-12-pyridin-3-yl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one has a molecular weight of 353.43 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (12S)-3-benzyl-12-pyridin-3-yl-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one is sourced from PubChem (CID 124879775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).