11-fluoro-3-methyl-8-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C24H20F4N6 — CID 166547540

IUPAC11-fluoro-3-methyl-8-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCc1nnc2nc(N3CCCc4c(C#CC(C)(C)C(F)(F)F)cccc43)c3cc(F)cnc3n12
InChIInChI=1S/C24H20F4N6/c1-14-31-32-22-30-21(18-12-16(25)13-29-20(18)34(14)22)33-11-5-7-17-15(6-4-8-19(17)33)9-10-23(2,3)24(26,27)28/h4,6,8,12-13H,5,7,11H2,1-3H3
InChIKeySWBHILCMJQROFQ-UHFFFAOYSA-N
MW468.46 g/mol
LogP5.14
Rot. Bonds1

About 11-fluoro-3-methyl-8-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

11-fluoro-3-methyl-8-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 166547540) has the molecular formula C24H20F4N6 and a molecular weight of 468.46 g/mol. Its IUPAC name is 11-fluoro-3-methyl-8-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name11-fluoro-3-methyl-8-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID166547540
Molecular FormulaC24H20F4N6
Molecular Weight468.46 g/mol
Exact Mass468.17
IUPAC Name11-fluoro-3-methyl-8-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCc1nnc2nc(N3CCCc4c(C#CC(C)(C)C(F)(F)F)cccc43)c3cc(F)cnc3n12
InChIInChI=1S/C24H20F4N6/c1-14-31-32-22-30-21(18-12-16(25)13-29-20(18)34(14)22)33-11-5-7-17-15(6-4-8-19(17)33)9-10-23(2,3)24(26,27)28/h4,6,8,12-13H,5,7,11H2,1-3H3
InChIKeySWBHILCMJQROFQ-UHFFFAOYSA-N
XLogP5.14
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.46
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 11-fluoro-3-methyl-8-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-2,4,5,7,13-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 11-fluoro-3-methyl-8-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 11-fluoro-3-methyl-8-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 166547540) is 11-fluoro-3-methyl-8-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 11-fluoro-3-methyl-8-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 11-fluoro-3-methyl-8-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is Cc1nnc2nc(N3CCCc4c(C#CC(C)(C)C(F)(F)F)cccc43)c3cc(F)cnc3n12.
What is the InChIKey of 11-fluoro-3-methyl-8-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is SWBHILCMJQROFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N6/c1-14-31-32-22-30-21(18-12-16(25)13-29-20(18)34(14)22)33-11-5-7-17-15(6-4-8-19(17)33)9-10-23(2,3)24(26,27)28/h4,6,8,12-13H,5,7,11H2,1-3H3.
What are the key properties of 11-fluoro-3-methyl-8-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
11-fluoro-3-methyl-8-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 468.46 g/mol, XLogP of 5.14, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluoro-3-methyl-8-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-2,4,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 166547540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).