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

C21H15ClN4O2 — CID 59025815

IUPAC2-(4-chlorophenyl)-3-(pyridine-2-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
SMILESO=C(c1ccccn1)N1CCN2C(=O)c3ccncc3C12c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClN4O2/c22-15-6-4-14(5-7-15)21-17-13-23-10-8-16(17)19(27)25(21)11-12-26(21)20(28)18-3-1-2-9-24-18/h1-10,13H,11-12H2
InChIKeyTTWIJRFTOMRLHU-UHFFFAOYSA-N
MW390.83 g/mol
LogP2.94
Rot. Bonds2

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

2-(4-chlorophenyl)-3-(pyridine-2-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (PubChem CID 59025815) has the molecular formula C21H15ClN4O2 and a molecular weight of 390.83 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(pyridine-2-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(pyridine-2-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
PubChem CID59025815
Molecular FormulaC21H15ClN4O2
Molecular Weight390.83 g/mol
Exact Mass390.09
IUPAC Name2-(4-chlorophenyl)-3-(pyridine-2-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
SMILESO=C(c1ccccn1)N1CCN2C(=O)c3ccncc3C12c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClN4O2/c22-15-6-4-14(5-7-15)21-17-13-23-10-8-16(17)19(27)25(21)11-12-26(21)20(28)18-3-1-2-9-24-18/h1-10,13H,11-12H2
InChIKeyTTWIJRFTOMRLHU-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(pyridine-2-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The IUPAC name of 2-(4-chlorophenyl)-3-(pyridine-2-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (CID 59025815) is 2-(4-chlorophenyl)-3-(pyridine-2-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(pyridine-2-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The canonical SMILES for 2-(4-chlorophenyl)-3-(pyridine-2-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one is O=C(c1ccccn1)N1CCN2C(=O)c3ccncc3C12c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(pyridine-2-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The InChIKey is TTWIJRFTOMRLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O2/c22-15-6-4-14(5-7-15)21-17-13-23-10-8-16(17)19(27)25(21)11-12-26(21)20(28)18-3-1-2-9-24-18/h1-10,13H,11-12H2.
What are the key properties of 2-(4-chlorophenyl)-3-(pyridine-2-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
2-(4-chlorophenyl)-3-(pyridine-2-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 2-(4-chlorophenyl)-3-(pyridine-2-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one is sourced from PubChem (CID 59025815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).