6-anilino-15-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one

C23H16N2O — CID 20810791

IUPAC6-anilino-15-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one
SMILESCc1cc2c3c(cccc3n1)C(=O)c1c(Nc3ccccc3)cccc1-2
InChIInChI=1S/C23H16N2O/c1-14-13-18-16-9-5-12-20(25-15-7-3-2-4-8-15)22(16)23(26)17-10-6-11-19(24-14)21(17)18/h2-13,25H,1H3
InChIKeySWRNNWNUAWACGO-UHFFFAOYSA-N
MW336.39 g/mol
LogP5.50
Rot. Bonds2

About 6-anilino-15-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one

6-anilino-15-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one (PubChem CID 20810791) has the molecular formula C23H16N2O and a molecular weight of 336.39 g/mol. Its IUPAC name is 6-anilino-15-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one.

Molecular Properties

Compound Name6-anilino-15-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one
PubChem CID20810791
Molecular FormulaC23H16N2O
Molecular Weight336.39 g/mol
Exact Mass336.13
IUPAC Name6-anilino-15-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one
SMILESCc1cc2c3c(cccc3n1)C(=O)c1c(Nc3ccccc3)cccc1-2
InChIInChI=1S/C23H16N2O/c1-14-13-18-16-9-5-12-20(25-15-7-3-2-4-8-15)22(16)23(26)17-10-6-11-19(24-14)21(17)18/h2-13,25H,1H3
InChIKeySWRNNWNUAWACGO-UHFFFAOYSA-N
XLogP5.50
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.39
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Analyze 6-anilino-15-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-anilino-15-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one?
The IUPAC name of 6-anilino-15-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one (CID 20810791) is 6-anilino-15-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one.
What is the SMILES notation for 6-anilino-15-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one?
The canonical SMILES for 6-anilino-15-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one is Cc1cc2c3c(cccc3n1)C(=O)c1c(Nc3ccccc3)cccc1-2.
What is the InChIKey of 6-anilino-15-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one?
The InChIKey is SWRNNWNUAWACGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O/c1-14-13-18-16-9-5-12-20(25-15-7-3-2-4-8-15)22(16)23(26)17-10-6-11-19(24-14)21(17)18/h2-13,25H,1H3.
What are the key properties of 6-anilino-15-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one?
6-anilino-15-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one has a molecular weight of 336.39 g/mol, XLogP of 5.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-anilino-15-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one is sourced from PubChem (CID 20810791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).