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

C14H12BrN5 — CID 46882397

IUPAC15-bromo-5,10-dimethyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESCc1nc2n(n1)Cc1c(C)ncn1-c1ccc(Br)cc1-2
InChIInChI=1S/C14H12BrN5/c1-8-13-6-20-14(17-9(2)18-20)11-5-10(15)3-4-12(11)19(13)7-16-8/h3-5,7H,6H2,1-2H3
InChIKeyIYGXFCQBFQBGQS-UHFFFAOYSA-N
MW330.19 g/mol
LogP2.87
Rot. Bonds

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

15-bromo-5,10-dimethyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (PubChem CID 46882397) has the molecular formula C14H12BrN5 and a molecular weight of 330.19 g/mol. Its IUPAC name is 15-bromo-5,10-dimethyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene.

Molecular Properties

Compound Name15-bromo-5,10-dimethyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
PubChem CID46882397
Molecular FormulaC14H12BrN5
Molecular Weight330.19 g/mol
Exact Mass329.03
IUPAC Name15-bromo-5,10-dimethyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESCc1nc2n(n1)Cc1c(C)ncn1-c1ccc(Br)cc1-2
InChIInChI=1S/C14H12BrN5/c1-8-13-6-20-14(17-9(2)18-20)11-5-10(15)3-4-12(11)19(13)7-16-8/h3-5,7H,6H2,1-2H3
InChIKeyIYGXFCQBFQBGQS-UHFFFAOYSA-N
XLogP2.87
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 15-bromo-5,10-dimethyl-2,4,8,9,11-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-5,10-dimethyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The IUPAC name of 15-bromo-5,10-dimethyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (CID 46882397) is 15-bromo-5,10-dimethyl-2,4,8,9,11-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-5,10-dimethyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The canonical SMILES for 15-bromo-5,10-dimethyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is Cc1nc2n(n1)Cc1c(C)ncn1-c1ccc(Br)cc1-2.
What is the InChIKey of 15-bromo-5,10-dimethyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The InChIKey is IYGXFCQBFQBGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN5/c1-8-13-6-20-14(17-9(2)18-20)11-5-10(15)3-4-12(11)19(13)7-16-8/h3-5,7H,6H2,1-2H3.
What are the key properties of 15-bromo-5,10-dimethyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
15-bromo-5,10-dimethyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene has a molecular weight of 330.19 g/mol, XLogP of 2.87, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-bromo-5,10-dimethyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is sourced from PubChem (CID 46882397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).