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

C22H18ClN — CID 2849421

IUPAC12-(2-chlorophenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene
SMILESClc1ccccc1C1Nc2ccc3ccccc3c2C2C=CCC21
InChIInChI=1S/C22H18ClN/c23-19-11-4-3-8-18(19)22-17-10-5-9-16(17)21-15-7-2-1-6-14(15)12-13-20(21)24-22/h1-9,11-13,16-17,22,24H,10H2
InChIKeyNUTFFTIAYAJRGC-UHFFFAOYSA-N
MW331.85 g/mol
LogP6.32
Rot. Bonds1

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

12-(2-chlorophenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene (PubChem CID 2849421) has the molecular formula C22H18ClN and a molecular weight of 331.85 g/mol. Its IUPAC name is 12-(2-chlorophenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene.

Molecular Properties

Compound Name12-(2-chlorophenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene
PubChem CID2849421
Molecular FormulaC22H18ClN
Molecular Weight331.85 g/mol
Exact Mass331.11
IUPAC Name12-(2-chlorophenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene
SMILESClc1ccccc1C1Nc2ccc3ccccc3c2C2C=CCC21
InChIInChI=1S/C22H18ClN/c23-19-11-4-3-8-18(19)22-17-10-5-9-16(17)21-15-7-2-1-6-14(15)12-13-20(21)24-22/h1-9,11-13,16-17,22,24H,10H2
InChIKeyNUTFFTIAYAJRGC-UHFFFAOYSA-N
XLogP6.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.85
LogP ≤ 56.32
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'}

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Frequently Asked Questions

What is the IUPAC name of 12-(2-chlorophenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene?
The IUPAC name of 12-(2-chlorophenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene (CID 2849421) is 12-(2-chlorophenyl)-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-chlorophenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene?
The canonical SMILES for 12-(2-chlorophenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene is Clc1ccccc1C1Nc2ccc3ccccc3c2C2C=CCC21.
What is the InChIKey of 12-(2-chlorophenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene?
The InChIKey is NUTFFTIAYAJRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN/c23-19-11-4-3-8-18(19)22-17-10-5-9-16(17)21-15-7-2-1-6-14(15)12-13-20(21)24-22/h1-9,11-13,16-17,22,24H,10H2.
What are the key properties of 12-(2-chlorophenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene?
12-(2-chlorophenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene has a molecular weight of 331.85 g/mol, XLogP of 6.32, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-chlorophenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,15-hexaene is sourced from PubChem (CID 2849421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).