18-bromo-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene

C17H10BrN3 — CID 14783702

IUPAC18-bromo-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
SMILESBrc1cccc2c1[nH]c1c2ncc2[nH]c3ccccc3c21
InChIInChI=1S/C17H10BrN3/c18-11-6-3-5-10-15(11)21-17-14-9-4-1-2-7-12(9)20-13(14)8-19-16(10)17/h1-8,20-21H
InChIKeyXRZNOCLCVRRZEV-UHFFFAOYSA-N
MW336.19 g/mol
LogP5.11
Rot. Bonds

About 18-bromo-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene

18-bromo-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene (PubChem CID 14783702) has the molecular formula C17H10BrN3 and a molecular weight of 336.19 g/mol. Its IUPAC name is 18-bromo-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene.

Molecular Properties

Compound Name18-bromo-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
PubChem CID14783702
Molecular FormulaC17H10BrN3
Molecular Weight336.19 g/mol
Exact Mass335.01
IUPAC Name18-bromo-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
SMILESBrc1cccc2c1[nH]c1c2ncc2[nH]c3ccccc3c21
InChIInChI=1S/C17H10BrN3/c18-11-6-3-5-10-15(11)21-17-14-9-4-1-2-7-12(9)20-13(14)8-19-16(10)17/h1-8,20-21H
InChIKeyXRZNOCLCVRRZEV-UHFFFAOYSA-N
XLogP5.11
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.19
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 18-bromo-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-bromo-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?
The IUPAC name of 18-bromo-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene (CID 14783702) is 18-bromo-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene.
What is the SMILES notation for 18-bromo-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?
The canonical SMILES for 18-bromo-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene is Brc1cccc2c1[nH]c1c2ncc2[nH]c3ccccc3c21.
What is the InChIKey of 18-bromo-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?
The InChIKey is XRZNOCLCVRRZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrN3/c18-11-6-3-5-10-15(11)21-17-14-9-4-1-2-7-12(9)20-13(14)8-19-16(10)17/h1-8,20-21H.
What are the key properties of 18-bromo-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?
18-bromo-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene has a molecular weight of 336.19 g/mol, XLogP of 5.11, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 18-bromo-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene is sourced from PubChem (CID 14783702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).