15-bromo-5-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene

C13H10BrN5 — CID 45486876

IUPAC15-bromo-5-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESCc1ncn2c1Cn1cnnc1-c1cc(Br)ccc1-2
InChIInChI=1S/C13H10BrN5/c1-8-12-5-18-7-16-17-13(18)10-4-9(14)2-3-11(10)19(12)6-15-8/h2-4,6-7H,5H2,1H3
InChIKeyPBLRFFNGKFTDRQ-UHFFFAOYSA-N
MW316.16 g/mol
LogP2.56
Rot. Bonds

About 15-bromo-5-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene

15-bromo-5-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (PubChem CID 45486876) has the molecular formula C13H10BrN5 and a molecular weight of 316.16 g/mol. Its IUPAC name is 15-bromo-5-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene.

Molecular Properties

Compound Name15-bromo-5-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
PubChem CID45486876
Molecular FormulaC13H10BrN5
Molecular Weight316.16 g/mol
Exact Mass315.01
IUPAC Name15-bromo-5-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESCc1ncn2c1Cn1cnnc1-c1cc(Br)ccc1-2
InChIInChI=1S/C13H10BrN5/c1-8-12-5-18-7-16-17-13(18)10-4-9(14)2-3-11(10)19(12)6-15-8/h2-4,6-7H,5H2,1H3
InChIKeyPBLRFFNGKFTDRQ-UHFFFAOYSA-N
XLogP2.56
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 15-bromo-5-methyl-2,4,8,10,11-pentazatetracyclo[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-methyl-2,4,8,10,11-pentazatetracyclo[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-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (CID 45486876) is 15-bromo-5-methyl-2,4,8,10,11-pentazatetracyclo[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-2,4,8,10,11-pentazatetracyclo[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-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is Cc1ncn2c1Cn1cnnc1-c1cc(Br)ccc1-2.
What is the InChIKey of 15-bromo-5-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The InChIKey is PBLRFFNGKFTDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN5/c1-8-12-5-18-7-16-17-13(18)10-4-9(14)2-3-11(10)19(12)6-15-8/h2-4,6-7H,5H2,1H3.
What are the key properties of 15-bromo-5-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
15-bromo-5-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene has a molecular weight of 316.16 g/mol, XLogP of 2.56, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-bromo-5-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is sourced from PubChem (CID 45486876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).