2-(2,4-dichlorophenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene

C23H27Cl2N3 — CID 11224781

IUPAC2-(2,4-dichlorophenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene
SMILESCCCC(CCC)N1CCc2cn(-c3ccc(Cl)cc3Cl)c3nc(C)cc1c23
InChIInChI=1S/C23H27Cl2N3/c1-4-6-18(7-5-2)27-11-10-16-14-28(20-9-8-17(24)13-19(20)25)23-22(16)21(27)12-15(3)26-23/h8-9,12-14,18H,4-7,10-11H2,1-3H3
InChIKeyWXQAPJJATKTFGT-UHFFFAOYSA-N
MW416.40 g/mol
LogP6.97
Rot. Bonds6

About 2-(2,4-dichlorophenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene

2-(2,4-dichlorophenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene (PubChem CID 11224781) has the molecular formula C23H27Cl2N3 and a molecular weight of 416.40 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene
PubChem CID11224781
Molecular FormulaC23H27Cl2N3
Molecular Weight416.40 g/mol
Exact Mass415.16
IUPAC Name2-(2,4-dichlorophenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene
SMILESCCCC(CCC)N1CCc2cn(-c3ccc(Cl)cc3Cl)c3nc(C)cc1c23
InChIInChI=1S/C23H27Cl2N3/c1-4-6-18(7-5-2)27-11-10-16-14-28(20-9-8-17(24)13-19(20)25)23-22(16)21(27)12-15(3)26-23/h8-9,12-14,18H,4-7,10-11H2,1-3H3
InChIKeyWXQAPJJATKTFGT-UHFFFAOYSA-N
XLogP6.97
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.40
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(2,4-dichlorophenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene?
The IUPAC name of 2-(2,4-dichlorophenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene (CID 11224781) is 2-(2,4-dichlorophenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene?
The canonical SMILES for 2-(2,4-dichlorophenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene is CCCC(CCC)N1CCc2cn(-c3ccc(Cl)cc3Cl)c3nc(C)cc1c23.
What is the InChIKey of 2-(2,4-dichlorophenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene?
The InChIKey is WXQAPJJATKTFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3/c1-4-6-18(7-5-2)27-11-10-16-14-28(20-9-8-17(24)13-19(20)25)23-22(16)21(27)12-15(3)26-23/h8-9,12-14,18H,4-7,10-11H2,1-3H3.
What are the key properties of 2-(2,4-dichlorophenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene?
2-(2,4-dichlorophenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene has a molecular weight of 416.40 g/mol, XLogP of 6.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-7-heptan-4-yl-10-methyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene is sourced from PubChem (CID 11224781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).