13-bromospiro[8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene-9,1'-cyclopentane]

C18H16BrN3 — CID 177379241

IUPAC13-bromospiro[8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene-9,1'-cyclopentane]
SMILESBrc1ccc2nc3c(n2c1)C1(CCCC1)Nc1ccccc1-3
InChIInChI=1S/C18H16BrN3/c19-12-7-8-15-20-16-13-5-1-2-6-14(13)21-18(9-3-4-10-18)17(16)22(15)11-12/h1-2,5-8,11,21H,3-4,9-10H2
InChIKeyXFXHDEFNJUUHGF-UHFFFAOYSA-N
MW354.25 g/mol
LogP4.96
Rot. Bonds

About 13-bromospiro[8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene-9,1'-cyclopentane]

13-bromospiro[8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene-9,1'-cyclopentane] (PubChem CID 177379241) has the molecular formula C18H16BrN3 and a molecular weight of 354.25 g/mol. Its IUPAC name is 13-bromospiro[8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene-9,1'-cyclopentane].

Molecular Properties

Compound Name13-bromospiro[8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene-9,1'-cyclopentane]
PubChem CID177379241
Molecular FormulaC18H16BrN3
Molecular Weight354.25 g/mol
Exact Mass353.05
IUPAC Name13-bromospiro[8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene-9,1'-cyclopentane]
SMILESBrc1ccc2nc3c(n2c1)C1(CCCC1)Nc1ccccc1-3
InChIInChI=1S/C18H16BrN3/c19-12-7-8-15-20-16-13-5-1-2-6-14(13)21-18(9-3-4-10-18)17(16)22(15)11-12/h1-2,5-8,11,21H,3-4,9-10H2
InChIKeyXFXHDEFNJUUHGF-UHFFFAOYSA-N
XLogP4.96
TPSA29.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 13-bromospiro[8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene-9,1'-cyclopentane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-bromospiro[8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene-9,1'-cyclopentane]?
The IUPAC name of 13-bromospiro[8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene-9,1'-cyclopentane] (CID 177379241) is 13-bromospiro[8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene-9,1'-cyclopentane].
What is the SMILES notation for 13-bromospiro[8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene-9,1'-cyclopentane]?
The canonical SMILES for 13-bromospiro[8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene-9,1'-cyclopentane] is Brc1ccc2nc3c(n2c1)C1(CCCC1)Nc1ccccc1-3.
What is the InChIKey of 13-bromospiro[8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene-9,1'-cyclopentane]?
The InChIKey is XFXHDEFNJUUHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3/c19-12-7-8-15-20-16-13-5-1-2-6-14(13)21-18(9-3-4-10-18)17(16)22(15)11-12/h1-2,5-8,11,21H,3-4,9-10H2.
What are the key properties of 13-bromospiro[8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene-9,1'-cyclopentane]?
13-bromospiro[8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene-9,1'-cyclopentane] has a molecular weight of 354.25 g/mol, XLogP of 4.96, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-bromospiro[8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene-9,1'-cyclopentane] is sourced from PubChem (CID 177379241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).