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

C21H17ClN4O2 — CID 118725549

IUPAC2-(4-chlorophenyl)-3-(1-methylpyrrole-2-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
SMILESCn1cccc1C(=O)N1CCN2C(=O)c3ccncc3C21c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClN4O2/c1-24-10-2-3-18(24)20(28)26-12-11-25-19(27)16-8-9-23-13-17(16)21(25,26)14-4-6-15(22)7-5-14/h2-10,13H,11-12H2,1H3
InChIKeyXTGQCIITASURIH-UHFFFAOYSA-N
MW392.85 g/mol
LogP2.89
Rot. Bonds2

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

2-(4-chlorophenyl)-3-(1-methylpyrrole-2-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (PubChem CID 118725549) has the molecular formula C21H17ClN4O2 and a molecular weight of 392.85 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(1-methylpyrrole-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-(1-methylpyrrole-2-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
PubChem CID118725549
Molecular FormulaC21H17ClN4O2
Molecular Weight392.85 g/mol
Exact Mass392.10
IUPAC Name2-(4-chlorophenyl)-3-(1-methylpyrrole-2-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
SMILESCn1cccc1C(=O)N1CCN2C(=O)c3ccncc3C21c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClN4O2/c1-24-10-2-3-18(24)20(28)26-12-11-25-19(27)16-8-9-23-13-17(16)21(25,26)14-4-6-15(22)7-5-14/h2-10,13H,11-12H2,1H3
InChIKeyXTGQCIITASURIH-UHFFFAOYSA-N
XLogP2.89
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-chlorophenyl)-3-(1-methylpyrrole-2-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 2-(4-chlorophenyl)-3-(1-methylpyrrole-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-(1-methylpyrrole-2-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (CID 118725549) is 2-(4-chlorophenyl)-3-(1-methylpyrrole-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-(1-methylpyrrole-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-(1-methylpyrrole-2-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one is Cn1cccc1C(=O)N1CCN2C(=O)c3ccncc3C21c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(1-methylpyrrole-2-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The InChIKey is XTGQCIITASURIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2/c1-24-10-2-3-18(24)20(28)26-12-11-25-19(27)16-8-9-23-13-17(16)21(25,26)14-4-6-15(22)7-5-14/h2-10,13H,11-12H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-3-(1-methylpyrrole-2-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
2-(4-chlorophenyl)-3-(1-methylpyrrole-2-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one has a molecular weight of 392.85 g/mol, XLogP of 2.89, 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-(1-methylpyrrole-2-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one is sourced from PubChem (CID 118725549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).