8-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C17H13BrN6 — CID 166547667

IUPAC8-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESBrc1cccc2c1CCCN2c1nc2nncn2c2cnccc12
InChIInChI=1S/C17H13BrN6/c18-13-4-1-5-14-11(13)3-2-8-23(14)16-12-6-7-19-9-15(12)24-10-20-22-17(24)21-16/h1,4-7,9-10H,2-3,8H2
InChIKeyJWGBRYYTBRTONG-UHFFFAOYSA-N
MW381.24 g/mol
LogP3.52
Rot. Bonds1

About 8-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

8-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 166547667) has the molecular formula C17H13BrN6 and a molecular weight of 381.24 g/mol. Its IUPAC name is 8-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name8-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID166547667
Molecular FormulaC17H13BrN6
Molecular Weight381.24 g/mol
Exact Mass380.04
IUPAC Name8-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESBrc1cccc2c1CCCN2c1nc2nncn2c2cnccc12
InChIInChI=1S/C17H13BrN6/c18-13-4-1-5-14-11(13)3-2-8-23(14)16-12-6-7-19-9-15(12)24-10-20-22-17(24)21-16/h1,4-7,9-10H,2-3,8H2
InChIKeyJWGBRYYTBRTONG-UHFFFAOYSA-N
XLogP3.52
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.24
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 8-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 166547667) is 8-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 8-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 8-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is Brc1cccc2c1CCCN2c1nc2nncn2c2cnccc12.
What is the InChIKey of 8-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is JWGBRYYTBRTONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN6/c18-13-4-1-5-14-11(13)3-2-8-23(14)16-12-6-7-19-9-15(12)24-10-20-22-17(24)21-16/h1,4-7,9-10H,2-3,8H2.
What are the key properties of 8-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
8-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 381.24 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-bromo-3,4-dihydro-2H-quinolin-1-yl)-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 166547667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).