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

C14H11BrN4 — CID 45486847

IUPAC15-bromo-5-methyl-2,4,8,9-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESCc1ncn2c1Cn1nccc1-c1cc(Br)ccc1-2
InChIInChI=1S/C14H11BrN4/c1-9-14-7-19-13(4-5-17-19)11-6-10(15)2-3-12(11)18(14)8-16-9/h2-6,8H,7H2,1H3
InChIKeyXAZTXPDPPJQHKI-UHFFFAOYSA-N
MW315.17 g/mol
LogP3.17
Rot. Bonds

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

15-bromo-5-methyl-2,4,8,9-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (PubChem CID 45486847) has the molecular formula C14H11BrN4 and a molecular weight of 315.17 g/mol. Its IUPAC name is 15-bromo-5-methyl-2,4,8,9-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene.

Molecular Properties

Compound Name15-bromo-5-methyl-2,4,8,9-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
PubChem CID45486847
Molecular FormulaC14H11BrN4
Molecular Weight315.17 g/mol
Exact Mass314.02
IUPAC Name15-bromo-5-methyl-2,4,8,9-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESCc1ncn2c1Cn1nccc1-c1cc(Br)ccc1-2
InChIInChI=1S/C14H11BrN4/c1-9-14-7-19-13(4-5-17-19)11-6-10(15)2-3-12(11)18(14)8-16-9/h2-6,8H,7H2,1H3
InChIKeyXAZTXPDPPJQHKI-UHFFFAOYSA-N
XLogP3.17
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 15-bromo-5-methyl-2,4,8,9-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-methyl-2,4,8,9-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (CID 45486847) is 15-bromo-5-methyl-2,4,8,9-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-methyl-2,4,8,9-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-methyl-2,4,8,9-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is Cc1ncn2c1Cn1nccc1-c1cc(Br)ccc1-2.
What is the InChIKey of 15-bromo-5-methyl-2,4,8,9-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The InChIKey is XAZTXPDPPJQHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN4/c1-9-14-7-19-13(4-5-17-19)11-6-10(15)2-3-12(11)18(14)8-16-9/h2-6,8H,7H2,1H3.
What are the key properties of 15-bromo-5-methyl-2,4,8,9-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
15-bromo-5-methyl-2,4,8,9-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene has a molecular weight of 315.17 g/mol, XLogP of 3.17, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-bromo-5-methyl-2,4,8,9-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is sourced from PubChem (CID 45486847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).