(2S)-2-(4-chlorophenyl)-3-(pyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one

C21H15ClN4O2 — CID 70807574

IUPAC(2S)-2-(4-chlorophenyl)-3-(pyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
SMILESO=C(c1cccnc1)N1CCN2C(=O)c3ccncc3[C@]12c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClN4O2/c22-16-5-3-15(4-6-16)21-18-13-24-9-7-17(18)20(28)26(21)11-10-25(21)19(27)14-2-1-8-23-12-14/h1-9,12-13H,10-11H2/t21-/m1/s1
InChIKeyQZSZPSDRJPPZDZ-OAQYLSRUSA-N
MW390.83 g/mol
LogP2.94
Rot. Bonds2

About (2S)-2-(4-chlorophenyl)-3-(pyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one

(2S)-2-(4-chlorophenyl)-3-(pyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (PubChem CID 70807574) has the molecular formula C21H15ClN4O2 and a molecular weight of 390.83 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-3-(pyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-3-(pyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
PubChem CID70807574
Molecular FormulaC21H15ClN4O2
Molecular Weight390.83 g/mol
Exact Mass390.09
IUPAC Name(2S)-2-(4-chlorophenyl)-3-(pyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
SMILESO=C(c1cccnc1)N1CCN2C(=O)c3ccncc3[C@]12c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClN4O2/c22-16-5-3-15(4-6-16)21-18-13-24-9-7-17(18)20(28)26(21)11-10-25(21)19(27)14-2-1-8-23-12-14/h1-9,12-13H,10-11H2/t21-/m1/s1
InChIKeyQZSZPSDRJPPZDZ-OAQYLSRUSA-N
XLogP2.94
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.83
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(4-chlorophenyl)-3-(pyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-3-(pyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The IUPAC name of (2S)-2-(4-chlorophenyl)-3-(pyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (CID 70807574) is (2S)-2-(4-chlorophenyl)-3-(pyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-3-(pyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-3-(pyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one is O=C(c1cccnc1)N1CCN2C(=O)c3ccncc3[C@]12c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-3-(pyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The InChIKey is QZSZPSDRJPPZDZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H15ClN4O2/c22-16-5-3-15(4-6-16)21-18-13-24-9-7-17(18)20(28)26(21)11-10-25(21)19(27)14-2-1-8-23-12-14/h1-9,12-13H,10-11H2/t21-/m1/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-3-(pyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
(2S)-2-(4-chlorophenyl)-3-(pyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one has a molecular weight of 390.83 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-3-(pyridine-3-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one is sourced from PubChem (CID 70807574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).