10-bromo-12-methyl-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,9,11,13(17)-hexaene-8,15-dione

C23H16BrNO2 — CID 143028206

IUPAC10-bromo-12-methyl-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,9,11,13(17)-hexaene-8,15-dione
SMILESCc1cc(Br)c2c3c(c(-c4ccccc4)c(=O)[nH]c13)C1=CC=CCC1C2=O
InChIInChI=1S/C23H16BrNO2/c1-12-11-16(24)19-20-18(14-9-5-6-10-15(14)22(19)26)17(23(27)25-21(12)20)13-7-3-2-4-8-13/h2-9,11,15H,10H2,1H3,(H,25,27)
InChIKeyWOZQWBBTRDAJHR-UHFFFAOYSA-N
MW418.29 g/mol
LogP5.42
Rot. Bonds1

About 10-bromo-12-methyl-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,9,11,13(17)-hexaene-8,15-dione

10-bromo-12-methyl-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,9,11,13(17)-hexaene-8,15-dione (PubChem CID 143028206) has the molecular formula C23H16BrNO2 and a molecular weight of 418.29 g/mol. Its IUPAC name is 10-bromo-12-methyl-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,9,11,13(17)-hexaene-8,15-dione.

Molecular Properties

Compound Name10-bromo-12-methyl-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,9,11,13(17)-hexaene-8,15-dione
PubChem CID143028206
Molecular FormulaC23H16BrNO2
Molecular Weight418.29 g/mol
Exact Mass417.04
IUPAC Name10-bromo-12-methyl-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,9,11,13(17)-hexaene-8,15-dione
SMILESCc1cc(Br)c2c3c(c(-c4ccccc4)c(=O)[nH]c13)C1=CC=CCC1C2=O
InChIInChI=1S/C23H16BrNO2/c1-12-11-16(24)19-20-18(14-9-5-6-10-15(14)22(19)26)17(23(27)25-21(12)20)13-7-3-2-4-8-13/h2-9,11,15H,10H2,1H3,(H,25,27)
InChIKeyWOZQWBBTRDAJHR-UHFFFAOYSA-N
XLogP5.42
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.29
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 10-bromo-12-methyl-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,9,11,13(17)-hexaene-8,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-12-methyl-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,9,11,13(17)-hexaene-8,15-dione?
The IUPAC name of 10-bromo-12-methyl-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,9,11,13(17)-hexaene-8,15-dione (CID 143028206) is 10-bromo-12-methyl-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,9,11,13(17)-hexaene-8,15-dione.
What is the SMILES notation for 10-bromo-12-methyl-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,9,11,13(17)-hexaene-8,15-dione?
The canonical SMILES for 10-bromo-12-methyl-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,9,11,13(17)-hexaene-8,15-dione is Cc1cc(Br)c2c3c(c(-c4ccccc4)c(=O)[nH]c13)C1=CC=CCC1C2=O.
What is the InChIKey of 10-bromo-12-methyl-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,9,11,13(17)-hexaene-8,15-dione?
The InChIKey is WOZQWBBTRDAJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrNO2/c1-12-11-16(24)19-20-18(14-9-5-6-10-15(14)22(19)26)17(23(27)25-21(12)20)13-7-3-2-4-8-13/h2-9,11,15H,10H2,1H3,(H,25,27).
What are the key properties of 10-bromo-12-methyl-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,9,11,13(17)-hexaene-8,15-dione?
10-bromo-12-methyl-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,9,11,13(17)-hexaene-8,15-dione has a molecular weight of 418.29 g/mol, XLogP of 5.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-12-methyl-16-phenyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,9,11,13(17)-hexaene-8,15-dione is sourced from PubChem (CID 143028206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).