3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene

C18H21Cl2N3O — CID 110534662

IUPAC3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene
SMILESCC(C)COc1c(Cl)cc(-c2n[nH]c3c2N2CCC3CC2)cc1Cl
InChIInChI=1S/C18H21Cl2N3O/c1-10(2)9-24-18-13(19)7-12(8-14(18)20)16-17-15(21-22-16)11-3-5-23(17)6-4-11/h7-8,10-11H,3-6,9H2,1-2H3,(H,21,22)
InChIKeyIMCKFTGGKXEACH-UHFFFAOYSA-N
MW366.29 g/mol
LogP5.12
Rot. Bonds4

About 3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene

3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene (PubChem CID 110534662) has the molecular formula C18H21Cl2N3O and a molecular weight of 366.29 g/mol. Its IUPAC name is 3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene.

Molecular Properties

Compound Name3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene
PubChem CID110534662
Molecular FormulaC18H21Cl2N3O
Molecular Weight366.29 g/mol
Exact Mass365.11
IUPAC Name3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene
SMILESCC(C)COc1c(Cl)cc(-c2n[nH]c3c2N2CCC3CC2)cc1Cl
InChIInChI=1S/C18H21Cl2N3O/c1-10(2)9-24-18-13(19)7-12(8-14(18)20)16-17-15(21-22-16)11-3-5-23(17)6-4-11/h7-8,10-11H,3-6,9H2,1-2H3,(H,21,22)
InChIKeyIMCKFTGGKXEACH-UHFFFAOYSA-N
XLogP5.12
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.29
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene?
The IUPAC name of 3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene (CID 110534662) is 3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene.
What is the SMILES notation for 3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene?
The canonical SMILES for 3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene is CC(C)COc1c(Cl)cc(-c2n[nH]c3c2N2CCC3CC2)cc1Cl.
What is the InChIKey of 3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene?
The InChIKey is IMCKFTGGKXEACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O/c1-10(2)9-24-18-13(19)7-12(8-14(18)20)16-17-15(21-22-16)11-3-5-23(17)6-4-11/h7-8,10-11H,3-6,9H2,1-2H3,(H,21,22).
What are the key properties of 3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene?
3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene has a molecular weight of 366.29 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene is sourced from PubChem (CID 110534662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).