1-[2-(3,4-dichlorophenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]propan-1-one

C26H24Cl2N2O — CID 2004225

IUPAC1-[2-(3,4-dichlorophenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]propan-1-one
SMILESCCC(=O)c1c(-c2ccc(C)cc2)c2c3n(c(-c4ccc(Cl)c(Cl)c4)cn13)CCCC2
InChIInChI=1S/C26H24Cl2N2O/c1-3-23(31)25-24(17-9-7-16(2)8-10-17)19-6-4-5-13-29-22(15-30(25)26(19)29)18-11-12-20(27)21(28)14-18/h7-12,14-15H,3-6,13H2,1-2H3
InChIKeyIPRHITQHNUNMQZ-UHFFFAOYSA-N
MW451.40 g/mol
LogP7.62
Rot. Bonds4

About 1-[2-(3,4-dichlorophenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]propan-1-one

1-[2-(3,4-dichlorophenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]propan-1-one (PubChem CID 2004225) has the molecular formula C26H24Cl2N2O and a molecular weight of 451.40 g/mol. Its IUPAC name is 1-[2-(3,4-dichlorophenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-(3,4-dichlorophenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]propan-1-one
PubChem CID2004225
Molecular FormulaC26H24Cl2N2O
Molecular Weight451.40 g/mol
Exact Mass450.13
IUPAC Name1-[2-(3,4-dichlorophenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]propan-1-one
SMILESCCC(=O)c1c(-c2ccc(C)cc2)c2c3n(c(-c4ccc(Cl)c(Cl)c4)cn13)CCCC2
InChIInChI=1S/C26H24Cl2N2O/c1-3-23(31)25-24(17-9-7-16(2)8-10-17)19-6-4-5-13-29-22(15-30(25)26(19)29)18-11-12-20(27)21(28)14-18/h7-12,14-15H,3-6,13H2,1-2H3
InChIKeyIPRHITQHNUNMQZ-UHFFFAOYSA-N
XLogP7.62
TPSA26.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.40
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
2-(3,4-dichlorophenyl)-6-(4-methylphenyl)-N-propyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 3887884
2-(3,4-dichlorophenyl)-6-(4-methylphenyl)-N-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 2005090
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
6-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-2-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 3718504
N-(3,4-dichlorophenyl)-6-(4-methylphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 5027936
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
6-(3,4-dichlorophenyl)-2-(4-methylphenyl)-N-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 5301989
N-(3-chlorophenyl)-2,6-bis(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 34319716
2-(3,4-dichlorophenyl)-6-(3,4-dimethylphenyl)-N-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 44666413
6-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-N-(3-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 45132332

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dichlorophenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]propan-1-one?
The IUPAC name of 1-[2-(3,4-dichlorophenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]propan-1-one (CID 2004225) is 1-[2-(3,4-dichlorophenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]propan-1-one.
What is the SMILES notation for 1-[2-(3,4-dichlorophenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]propan-1-one?
The canonical SMILES for 1-[2-(3,4-dichlorophenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]propan-1-one is CCC(=O)c1c(-c2ccc(C)cc2)c2c3n(c(-c4ccc(Cl)c(Cl)c4)cn13)CCCC2.
What is the InChIKey of 1-[2-(3,4-dichlorophenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]propan-1-one?
The InChIKey is IPRHITQHNUNMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N2O/c1-3-23(31)25-24(17-9-7-16(2)8-10-17)19-6-4-5-13-29-22(15-30(25)26(19)29)18-11-12-20(27)21(28)14-18/h7-12,14-15H,3-6,13H2,1-2H3.
What are the key properties of 1-[2-(3,4-dichlorophenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]propan-1-one?
1-[2-(3,4-dichlorophenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]propan-1-one has a molecular weight of 451.40 g/mol, XLogP of 7.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dichlorophenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]propan-1-one is sourced from PubChem (CID 2004225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).