18-fluoro-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene

C21H20F4N6O — CID 162664708

IUPAC18-fluoro-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene
SMILESFc1cc2cc(c1)Nc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)NCCOCCCC2
InChIInChI=1S/C21H20F4N6O/c22-14-10-13-4-1-2-8-32-9-7-26-19-29-18(30-20(31-19)27-15(11-13)12-14)16-5-3-6-17(28-16)21(23,24)25/h3,5-6,10-12H,1-2,4,7-9H2,(H2,26,27,29,30,31)
InChIKeyQAVDTRVNCVHDDN-UHFFFAOYSA-N
MW448.42 g/mol
LogP4.60
Rot. Bonds1

About 18-fluoro-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene

18-fluoro-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene (PubChem CID 162664708) has the molecular formula C21H20F4N6O and a molecular weight of 448.42 g/mol. Its IUPAC name is 18-fluoro-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene.

Molecular Properties

Compound Name18-fluoro-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene
PubChem CID162664708
Molecular FormulaC21H20F4N6O
Molecular Weight448.42 g/mol
Exact Mass448.16
IUPAC Name18-fluoro-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene
SMILESFc1cc2cc(c1)Nc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)NCCOCCCC2
InChIInChI=1S/C21H20F4N6O/c22-14-10-13-4-1-2-8-32-9-7-26-19-29-18(30-20(31-19)27-15(11-13)12-14)16-5-3-6-17(28-16)21(23,24)25/h3,5-6,10-12H,1-2,4,7-9H2,(H2,26,27,29,30,31)
InChIKeyQAVDTRVNCVHDDN-UHFFFAOYSA-N
XLogP4.60
TPSA84.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 18-fluoro-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-fluoro-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene?
The IUPAC name of 18-fluoro-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene (CID 162664708) is 18-fluoro-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene.
What is the SMILES notation for 18-fluoro-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene?
The canonical SMILES for 18-fluoro-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene is Fc1cc2cc(c1)Nc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)NCCOCCCC2.
What is the InChIKey of 18-fluoro-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene?
The InChIKey is QAVDTRVNCVHDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N6O/c22-14-10-13-4-1-2-8-32-9-7-26-19-29-18(30-20(31-19)27-15(11-13)12-14)16-5-3-6-17(28-16)21(23,24)25/h3,5-6,10-12H,1-2,4,7-9H2,(H2,26,27,29,30,31).
What are the key properties of 18-fluoro-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene?
18-fluoro-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene has a molecular weight of 448.42 g/mol, XLogP of 4.60, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 18-fluoro-5-[6-(trifluoromethyl)-2-pyridinyl]-11-oxa-2,4,6,8,21-pentazatricyclo[14.3.1.13,7]henicosa-1(19),3,5,7(21),16(20),17-hexaene is sourced from PubChem (CID 162664708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).