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

C13H9BrFN5 — CID 118178064

IUPAC9-bromo-16-fluoro-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
SMILESCc1nnn2c1Cc1c(Br)ncn1-c1ccc(F)cc1-2
InChIInChI=1S/C13H9BrFN5/c1-7-10-5-12-13(14)16-6-19(12)9-3-2-8(15)4-11(9)20(10)18-17-7/h2-4,6H,5H2,1H3
InChIKeyBUSIWXQTPLQRSM-UHFFFAOYSA-N
MW334.15 g/mol
LogP2.57
Rot. Bonds

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

9-bromo-16-fluoro-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene (PubChem CID 118178064) has the molecular formula C13H9BrFN5 and a molecular weight of 334.15 g/mol. Its IUPAC name is 9-bromo-16-fluoro-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene.

Molecular Properties

Compound Name9-bromo-16-fluoro-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
PubChem CID118178064
Molecular FormulaC13H9BrFN5
Molecular Weight334.15 g/mol
Exact Mass333.00
IUPAC Name9-bromo-16-fluoro-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene
SMILESCc1nnn2c1Cc1c(Br)ncn1-c1ccc(F)cc1-2
InChIInChI=1S/C13H9BrFN5/c1-7-10-5-12-13(14)16-6-19(12)9-3-2-8(15)4-11(9)20(10)18-17-7/h2-4,6H,5H2,1H3
InChIKeyBUSIWXQTPLQRSM-UHFFFAOYSA-N
XLogP2.57
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.15
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-16-fluoro-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene?
The IUPAC name of 9-bromo-16-fluoro-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene (CID 118178064) is 9-bromo-16-fluoro-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene.
What is the SMILES notation for 9-bromo-16-fluoro-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene?
The canonical SMILES for 9-bromo-16-fluoro-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene is Cc1nnn2c1Cc1c(Br)ncn1-c1ccc(F)cc1-2.
What is the InChIKey of 9-bromo-16-fluoro-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene?
The InChIKey is BUSIWXQTPLQRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN5/c1-7-10-5-12-13(14)16-6-19(12)9-3-2-8(15)4-11(9)20(10)18-17-7/h2-4,6H,5H2,1H3.
What are the key properties of 9-bromo-16-fluoro-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene?
9-bromo-16-fluoro-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene has a molecular weight of 334.15 g/mol, XLogP of 2.57, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-16-fluoro-5-methyl-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene is sourced from PubChem (CID 118178064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).