2-bromo-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol

C20H14BrN3O — CID 25129655

IUPAC2-bromo-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol
SMILESOc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1Br
InChIInChI=1S/C20H14BrN3O/c21-15-9-11(5-6-17(15)25)19-14-10-23-20-18(14)13(7-8-22-20)12-3-1-2-4-16(12)24-19/h1-10,19,24-25H,(H,22,23)
InChIKeyYQBFPAVJHLRXBA-UHFFFAOYSA-N
MW392.26 g/mol
LogP5.21
Rot. Bonds1

About 2-bromo-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol

2-bromo-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol (PubChem CID 25129655) has the molecular formula C20H14BrN3O and a molecular weight of 392.26 g/mol. Its IUPAC name is 2-bromo-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol.

Molecular Properties

Compound Name2-bromo-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol
PubChem CID25129655
Molecular FormulaC20H14BrN3O
Molecular Weight392.26 g/mol
Exact Mass391.03
IUPAC Name2-bromo-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol
SMILESOc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1Br
InChIInChI=1S/C20H14BrN3O/c21-15-9-11(5-6-17(15)25)19-14-10-23-20-18(14)13(7-8-22-20)12-3-1-2-4-16(12)24-19/h1-10,19,24-25H,(H,22,23)
InChIKeyYQBFPAVJHLRXBA-UHFFFAOYSA-N
XLogP5.21
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.26
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-bromo-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol?
The IUPAC name of 2-bromo-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol (CID 25129655) is 2-bromo-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol.
What is the SMILES notation for 2-bromo-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol?
The canonical SMILES for 2-bromo-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol is Oc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1Br.
What is the InChIKey of 2-bromo-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol?
The InChIKey is YQBFPAVJHLRXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN3O/c21-15-9-11(5-6-17(15)25)19-14-10-23-20-18(14)13(7-8-22-20)12-3-1-2-4-16(12)24-19/h1-10,19,24-25H,(H,22,23).
What are the key properties of 2-bromo-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol?
2-bromo-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol has a molecular weight of 392.26 g/mol, XLogP of 5.21, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol is sourced from PubChem (CID 25129655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).