5-bromo-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine

C13H12BrN5 — CID 66958798

IUPAC5-bromo-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine
SMILESNc1nc2cc(Br)ccc2c2c1nc1n2CCNC1
InChIInChI=1S/C13H12BrN5/c14-7-1-2-8-9(5-7)17-13(15)11-12(8)19-4-3-16-6-10(19)18-11/h1-2,5,16H,3-4,6H2,(H2,15,17)
InChIKeyBXJBDLNYRCSLRS-UHFFFAOYSA-N
MW318.18 g/mol
LogP2.03
Rot. Bonds

About 5-bromo-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine

5-bromo-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine (PubChem CID 66958798) has the molecular formula C13H12BrN5 and a molecular weight of 318.18 g/mol. Its IUPAC name is 5-bromo-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine.

Molecular Properties

Compound Name5-bromo-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine
PubChem CID66958798
Molecular FormulaC13H12BrN5
Molecular Weight318.18 g/mol
Exact Mass317.03
IUPAC Name5-bromo-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine
SMILESNc1nc2cc(Br)ccc2c2c1nc1n2CCNC1
InChIInChI=1S/C13H12BrN5/c14-7-1-2-8-9(5-7)17-13(15)11-12(8)19-4-3-16-6-10(19)18-11/h1-2,5,16H,3-4,6H2,(H2,15,17)
InChIKeyBXJBDLNYRCSLRS-UHFFFAOYSA-N
XLogP2.03
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-bromo-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine?
The IUPAC name of 5-bromo-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine (CID 66958798) is 5-bromo-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine.
What is the SMILES notation for 5-bromo-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine?
The canonical SMILES for 5-bromo-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine is Nc1nc2cc(Br)ccc2c2c1nc1n2CCNC1.
What is the InChIKey of 5-bromo-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine?
The InChIKey is BXJBDLNYRCSLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5/c14-7-1-2-8-9(5-7)17-13(15)11-12(8)19-4-3-16-6-10(19)18-11/h1-2,5,16H,3-4,6H2,(H2,15,17).
What are the key properties of 5-bromo-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine?
5-bromo-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine has a molecular weight of 318.18 g/mol, XLogP of 2.03, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,11-hexaen-9-amine is sourced from PubChem (CID 66958798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).