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

C20H16ClN5O2 — CID 118725547

IUPAC2-(4-chlorophenyl)-3-(1-methylimidazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
SMILESCn1cnc(C(=O)N2CCN3C(=O)c4ccncc4C23c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H16ClN5O2/c1-24-11-17(23-12-24)19(28)26-9-8-25-18(27)15-6-7-22-10-16(15)20(25,26)13-2-4-14(21)5-3-13/h2-7,10-12H,8-9H2,1H3
InChIKeyYUNKRXBYWGIRFA-UHFFFAOYSA-N
MW393.83 g/mol
LogP2.28
Rot. Bonds2

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

2-(4-chlorophenyl)-3-(1-methylimidazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (PubChem CID 118725547) has the molecular formula C20H16ClN5O2 and a molecular weight of 393.83 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(1-methylimidazole-4-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-methylimidazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
PubChem CID118725547
Molecular FormulaC20H16ClN5O2
Molecular Weight393.83 g/mol
Exact Mass393.10
IUPAC Name2-(4-chlorophenyl)-3-(1-methylimidazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one
SMILESCn1cnc(C(=O)N2CCN3C(=O)c4ccncc4C23c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H16ClN5O2/c1-24-11-17(23-12-24)19(28)26-9-8-25-18(27)15-6-7-22-10-16(15)20(25,26)13-2-4-14(21)5-3-13/h2-7,10-12H,8-9H2,1H3
InChIKeyYUNKRXBYWGIRFA-UHFFFAOYSA-N
XLogP2.28
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(1-methylimidazole-4-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-methylimidazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one (CID 118725547) is 2-(4-chlorophenyl)-3-(1-methylimidazole-4-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-methylimidazole-4-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-methylimidazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one is Cn1cnc(C(=O)N2CCN3C(=O)c4ccncc4C23c2ccc(Cl)cc2)c1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(1-methylimidazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
The InChIKey is YUNKRXBYWGIRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O2/c1-24-11-17(23-12-24)19(28)26-9-8-25-18(27)15-6-7-22-10-16(15)20(25,26)13-2-4-14(21)5-3-13/h2-7,10-12H,8-9H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-3-(1-methylimidazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one?
2-(4-chlorophenyl)-3-(1-methylimidazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one has a molecular weight of 393.83 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(1-methylimidazole-4-carbonyl)-3,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-7-one is sourced from PubChem (CID 118725547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).