aniline;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-bromo-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

C46H33BrN4O2 — CID 158868187

IUPACaniline;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-bromo-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(Br)cccc1-2.Cc1cc2c3c(cccc3n1)C(=O)c1c(Nc3ccccc3)cccc1-2.Nc1ccccc1
InChIInChI=1S/C23H16N2O.C17H10BrNO.C6H7N/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;1-9-8-12-10-4-2-6-13(18)16(10)17(20)11-5-3-7-14(19-9)15(11)12;7-6-4-2-1-3-5-6/h2-13,25H,1H3;2-8H,1H3;1-5H,7H2
InChIKeyJBMYLBIRNYIMGO-UHFFFAOYSA-N
MW753.70 g/mol
LogP11.28
Rot. Bonds2

About aniline;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-bromo-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

aniline;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-bromo-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 158868187) has the molecular formula C46H33BrN4O2 and a molecular weight of 753.70 g/mol. Its IUPAC name is aniline;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-bromo-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 Nameaniline;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-bromo-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 CID158868187
Molecular FormulaC46H33BrN4O2
Molecular Weight753.70 g/mol
Exact Mass752.18
IUPAC Nameaniline;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-bromo-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(Br)cccc1-2.Cc1cc2c3c(cccc3n1)C(=O)c1c(Nc3ccccc3)cccc1-2.Nc1ccccc1
InChIInChI=1S/C23H16N2O.C17H10BrNO.C6H7N/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;1-9-8-12-10-4-2-6-13(18)16(10)17(20)11-5-3-7-14(19-9)15(11)12;7-6-4-2-1-3-5-6/h2-13,25H,1H3;2-8H,1H3;1-5H,7H2
InChIKeyJBMYLBIRNYIMGO-UHFFFAOYSA-N
XLogP11.28
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.70
LogP ≤ 511.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze aniline;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-bromo-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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Frequently Asked Questions

What is the IUPAC name of aniline;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-bromo-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 aniline;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-bromo-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 158868187) is aniline;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-bromo-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 aniline;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-bromo-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 aniline;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-bromo-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(Br)cccc1-2.Cc1cc2c3c(cccc3n1)C(=O)c1c(Nc3ccccc3)cccc1-2.Nc1ccccc1.
What is the InChIKey of aniline;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-bromo-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 JBMYLBIRNYIMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O.C17H10BrNO.C6H7N/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;1-9-8-12-10-4-2-6-13(18)16(10)17(20)11-5-3-7-14(19-9)15(11)12;7-6-4-2-1-3-5-6/h2-13,25H,1H3;2-8H,1H3;1-5H,7H2.
What are the key properties of aniline;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-bromo-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?
aniline;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-bromo-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 753.70 g/mol, XLogP of 11.28, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;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-bromo-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 158868187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).