12-(2,4-dichlorophenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene

C22H17Cl2N — CID 3125027

IUPAC12-(2,4-dichlorophenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene
SMILESClc1ccc(C2Nc3ccc4ccccc4c3C3C=CCC32)c(Cl)c1
InChIInChI=1S/C22H17Cl2N/c23-14-9-10-18(19(24)12-14)22-17-7-3-6-16(17)21-15-5-2-1-4-13(15)8-11-20(21)25-22/h1-6,8-12,16-17,22,25H,7H2
InChIKeyNQIQRNIAYHHQBL-UHFFFAOYSA-N
MW366.29 g/mol
LogP6.97
Rot. Bonds1

About 12-(2,4-dichlorophenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene

12-(2,4-dichlorophenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene (PubChem CID 3125027) has the molecular formula C22H17Cl2N and a molecular weight of 366.29 g/mol. Its IUPAC name is 12-(2,4-dichlorophenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene.

Molecular Properties

Compound Name12-(2,4-dichlorophenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene
PubChem CID3125027
Molecular FormulaC22H17Cl2N
Molecular Weight366.29 g/mol
Exact Mass365.07
IUPAC Name12-(2,4-dichlorophenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene
SMILESClc1ccc(C2Nc3ccc4ccccc4c3C3C=CCC32)c(Cl)c1
InChIInChI=1S/C22H17Cl2N/c23-14-9-10-18(19(24)12-14)22-17-7-3-6-16(17)21-15-5-2-1-4-13(15)8-11-20(21)25-22/h1-6,8-12,16-17,22,25H,7H2
InChIKeyNQIQRNIAYHHQBL-UHFFFAOYSA-N
XLogP6.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.29
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 12-(2,4-dichlorophenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12-(2,4-dichlorophenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene?
The IUPAC name of 12-(2,4-dichlorophenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene (CID 3125027) is 12-(2,4-dichlorophenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene.
What is the SMILES notation for 12-(2,4-dichlorophenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene?
The canonical SMILES for 12-(2,4-dichlorophenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene is Clc1ccc(C2Nc3ccc4ccccc4c3C3C=CCC32)c(Cl)c1.
What is the InChIKey of 12-(2,4-dichlorophenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene?
The InChIKey is NQIQRNIAYHHQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N/c23-14-9-10-18(19(24)12-14)22-17-7-3-6-16(17)21-15-5-2-1-4-13(15)8-11-20(21)25-22/h1-6,8-12,16-17,22,25H,7H2.
What are the key properties of 12-(2,4-dichlorophenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene?
12-(2,4-dichlorophenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene has a molecular weight of 366.29 g/mol, XLogP of 6.97, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2,4-dichlorophenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene is sourced from PubChem (CID 3125027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).