5-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 14146974

IUPAC5-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
SMILESBrc1ccc2[nH]c3cnc4c5ccccc5[nH]c4c3c2c1
InChIInChI=1S/C17H10BrN3/c18-9-5-6-13-11(7-9)15-14(20-13)8-19-16-10-3-1-2-4-12(10)21-17(15)16/h1-8,20-21H
InChIKeyBZVWONIGXAYZIT-UHFFFAOYSA-N
MW336.19 g/mol
LogP5.11
Rot. Bonds

About 5-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

5-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 14146974) has the molecular formula C17H10BrN3 and a molecular weight of 336.19 g/mol. Its IUPAC name is 5-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 Name5-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 CID14146974
Molecular FormulaC17H10BrN3
Molecular Weight336.19 g/mol
Exact Mass335.01
IUPAC Name5-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
SMILESBrc1ccc2[nH]c3cnc4c5ccccc5[nH]c4c3c2c1
InChIInChI=1S/C17H10BrN3/c18-9-5-6-13-11(7-9)15-14(20-13)8-19-16-10-3-1-2-4-12(10)21-17(15)16/h1-8,20-21H
InChIKeyBZVWONIGXAYZIT-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 5-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 5-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 5-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 14146974) is 5-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 5-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 5-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 Brc1ccc2[nH]c3cnc4c5ccccc5[nH]c4c3c2c1.
What is the InChIKey of 5-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 BZVWONIGXAYZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrN3/c18-9-5-6-13-11(7-9)15-14(20-13)8-19-16-10-3-1-2-4-12(10)21-17(15)16/h1-8,20-21H.
What are the key properties of 5-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?
5-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 5-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 14146974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).