1-[6-(4-chlorophenyl)-2-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone

C25H23ClN2O2 — CID 2010987

IUPAC1-[6-(4-chlorophenyl)-2-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone
SMILESCOc1ccc(-c2cn3c(C(C)=O)c(-c4ccc(Cl)cc4)c4c3n2CCCC4)cc1
InChIInChI=1S/C25H23ClN2O2/c1-16(29)24-23(18-6-10-19(26)11-7-18)21-5-3-4-14-27-22(15-28(24)25(21)27)17-8-12-20(30-2)13-9-17/h6-13,15H,3-5,14H2,1-2H3
InChIKeyIHLIHUJAMRIQQL-UHFFFAOYSA-N
MW418.92 g/mol
LogP6.28
Rot. Bonds4

About 1-[6-(4-chlorophenyl)-2-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone

1-[6-(4-chlorophenyl)-2-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone (PubChem CID 2010987) has the molecular formula C25H23ClN2O2 and a molecular weight of 418.92 g/mol. Its IUPAC name is 1-[6-(4-chlorophenyl)-2-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone.

Molecular Properties

Compound Name1-[6-(4-chlorophenyl)-2-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone
PubChem CID2010987
Molecular FormulaC25H23ClN2O2
Molecular Weight418.92 g/mol
Exact Mass418.14
IUPAC Name1-[6-(4-chlorophenyl)-2-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone
SMILESCOc1ccc(-c2cn3c(C(C)=O)c(-c4ccc(Cl)cc4)c4c3n2CCCC4)cc1
InChIInChI=1S/C25H23ClN2O2/c1-16(29)24-23(18-6-10-19(26)11-7-18)21-5-3-4-14-27-22(15-28(24)25(21)27)17-8-12-20(30-2)13-9-17/h6-13,15H,3-5,14H2,1-2H3
InChIKeyIHLIHUJAMRIQQL-UHFFFAOYSA-N
XLogP6.28
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.92
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[6-(4-chlorophenyl)-2-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[6-(4-chlorophenyl)-2-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]propan-1-one
CID 2017641
(2,4-dichlorophenyl)-[2-(4-methoxyphenyl)-6-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]methanone
CID 2509814
1-[2-(3,4-dichlorophenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone
CID 2010607
N-(2-chlorophenyl)-6-(4-methoxyphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 3776682
1-[2-(4-fluorophenyl)-6-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]propan-1-one
CID 2003638
2-(3,4-dichlorophenyl)-N,6-bis(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 2063151
2-(4-methoxyphenyl)-N,6-diphenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 3780281
N,2,6-tris(4-chlorophenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 3844121
2,6-bis(4-methoxyphenyl)-N-prop-2-enyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 5301984
6-(4-bromophenyl)-N-(3-chlorophenyl)-2-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 2066157
N-cyclohexyl-2-(4-methoxyphenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 3674888
N-cyclohexyl-6-(4-methoxyphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 2010654

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-chlorophenyl)-2-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone?
The IUPAC name of 1-[6-(4-chlorophenyl)-2-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone (CID 2010987) is 1-[6-(4-chlorophenyl)-2-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone.
What is the SMILES notation for 1-[6-(4-chlorophenyl)-2-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone?
The canonical SMILES for 1-[6-(4-chlorophenyl)-2-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone is COc1ccc(-c2cn3c(C(C)=O)c(-c4ccc(Cl)cc4)c4c3n2CCCC4)cc1.
What is the InChIKey of 1-[6-(4-chlorophenyl)-2-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone?
The InChIKey is IHLIHUJAMRIQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O2/c1-16(29)24-23(18-6-10-19(26)11-7-18)21-5-3-4-14-27-22(15-28(24)25(21)27)17-8-12-20(30-2)13-9-17/h6-13,15H,3-5,14H2,1-2H3.
What are the key properties of 1-[6-(4-chlorophenyl)-2-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone?
1-[6-(4-chlorophenyl)-2-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone has a molecular weight of 418.92 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-chlorophenyl)-2-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone is sourced from PubChem (CID 2010987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).