10-bromo-12-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione

C17H10BrNO2 — CID 54174811

IUPAC10-bromo-12-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
SMILESCc1cc(Br)c2c3c(cc(=O)[nH]c13)-c1ccccc1C2=O
InChIInChI=1S/C17H10BrNO2/c1-8-6-12(18)15-14-11(7-13(20)19-16(8)14)9-4-2-3-5-10(9)17(15)21/h2-7H,1H3,(H,19,20)
InChIKeyOXNWGVJYRFBSIS-UHFFFAOYSA-N
MW340.18 g/mol
LogP3.81
Rot. Bonds

About 10-bromo-12-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione

10-bromo-12-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione (PubChem CID 54174811) has the molecular formula C17H10BrNO2 and a molecular weight of 340.18 g/mol. Its IUPAC name is 10-bromo-12-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione.

Molecular Properties

Compound Name10-bromo-12-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
PubChem CID54174811
Molecular FormulaC17H10BrNO2
Molecular Weight340.18 g/mol
Exact Mass338.99
IUPAC Name10-bromo-12-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
SMILESCc1cc(Br)c2c3c(cc(=O)[nH]c13)-c1ccccc1C2=O
InChIInChI=1S/C17H10BrNO2/c1-8-6-12(18)15-14-11(7-13(20)19-16(8)14)9-4-2-3-5-10(9)17(15)21/h2-7H,1H3,(H,19,20)
InChIKeyOXNWGVJYRFBSIS-UHFFFAOYSA-N
XLogP3.81
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 10-bromo-12-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-12-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione?
The IUPAC name of 10-bromo-12-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione (CID 54174811) is 10-bromo-12-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione.
What is the SMILES notation for 10-bromo-12-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione?
The canonical SMILES for 10-bromo-12-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione is Cc1cc(Br)c2c3c(cc(=O)[nH]c13)-c1ccccc1C2=O.
What is the InChIKey of 10-bromo-12-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione?
The InChIKey is OXNWGVJYRFBSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrNO2/c1-8-6-12(18)15-14-11(7-13(20)19-16(8)14)9-4-2-3-5-10(9)17(15)21/h2-7H,1H3,(H,19,20).
What are the key properties of 10-bromo-12-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione?
10-bromo-12-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione has a molecular weight of 340.18 g/mol, XLogP of 3.81, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-12-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione is sourced from PubChem (CID 54174811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).