15-bromo-5,9-dimethyl-2,4,8,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene

C15H13BrN4 — CID 45486861

IUPAC15-bromo-5,9-dimethyl-2,4,8,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESCc1ncn2c1Cn1c(C)cnc1-c1cc(Br)ccc1-2
InChIInChI=1S/C15H13BrN4/c1-9-6-17-15-12-5-11(16)3-4-13(12)20-8-18-10(2)14(20)7-19(9)15/h3-6,8H,7H2,1-2H3
InChIKeyCERMPQZHTUYWEK-UHFFFAOYSA-N
MW329.20 g/mol
LogP3.48
Rot. Bonds

About 15-bromo-5,9-dimethyl-2,4,8,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene

15-bromo-5,9-dimethyl-2,4,8,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (PubChem CID 45486861) has the molecular formula C15H13BrN4 and a molecular weight of 329.20 g/mol. Its IUPAC name is 15-bromo-5,9-dimethyl-2,4,8,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene.

Molecular Properties

Compound Name15-bromo-5,9-dimethyl-2,4,8,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
PubChem CID45486861
Molecular FormulaC15H13BrN4
Molecular Weight329.20 g/mol
Exact Mass328.03
IUPAC Name15-bromo-5,9-dimethyl-2,4,8,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESCc1ncn2c1Cn1c(C)cnc1-c1cc(Br)ccc1-2
InChIInChI=1S/C15H13BrN4/c1-9-6-17-15-12-5-11(16)3-4-13(12)20-8-18-10(2)14(20)7-19(9)15/h3-6,8H,7H2,1-2H3
InChIKeyCERMPQZHTUYWEK-UHFFFAOYSA-N
XLogP3.48
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 15-bromo-5,9-dimethyl-2,4,8,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-bromo-5,9-dimethyl-2,4,8,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The IUPAC name of 15-bromo-5,9-dimethyl-2,4,8,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (CID 45486861) is 15-bromo-5,9-dimethyl-2,4,8,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene.
What is the SMILES notation for 15-bromo-5,9-dimethyl-2,4,8,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The canonical SMILES for 15-bromo-5,9-dimethyl-2,4,8,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is Cc1ncn2c1Cn1c(C)cnc1-c1cc(Br)ccc1-2.
What is the InChIKey of 15-bromo-5,9-dimethyl-2,4,8,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The InChIKey is CERMPQZHTUYWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4/c1-9-6-17-15-12-5-11(16)3-4-13(12)20-8-18-10(2)14(20)7-19(9)15/h3-6,8H,7H2,1-2H3.
What are the key properties of 15-bromo-5,9-dimethyl-2,4,8,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
15-bromo-5,9-dimethyl-2,4,8,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene has a molecular weight of 329.20 g/mol, XLogP of 3.48, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-bromo-5,9-dimethyl-2,4,8,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is sourced from PubChem (CID 45486861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).