6-fluoro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene;bis(2,2,2-trifluoroacetic acid)

C21H16F7N5O4 — CID 87195890

IUPAC6-fluoro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cnc2nc1Nc1cccc(c1)CCc1cncc(c1)N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H14FN5.2C2HF3O2/c18-15-10-20-17-22-14-7-12(8-19-9-14)5-4-11-2-1-3-13(6-11)21-16(15)23-17;2*3-2(4,5)1(6)7/h1-3,6-10H,4-5H2,(H2,20,21,22,23);2*(H,6,7)
InChIKeyJUXUCCQJAMJALO-UHFFFAOYSA-N
MW535.38 g/mol
LogP4.86
Rot. Bonds

About 6-fluoro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene;bis(2,2,2-trifluoroacetic acid)

6-fluoro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87195890) has the molecular formula C21H16F7N5O4 and a molecular weight of 535.38 g/mol. Its IUPAC name is 6-fluoro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-fluoro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene;bis(2,2,2-trifluoroacetic acid)
PubChem CID87195890
Molecular FormulaC21H16F7N5O4
Molecular Weight535.38 g/mol
Exact Mass535.11
IUPAC Name6-fluoro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cnc2nc1Nc1cccc(c1)CCc1cncc(c1)N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H14FN5.2C2HF3O2/c18-15-10-20-17-22-14-7-12(8-19-9-14)5-4-11-2-1-3-13(6-11)21-16(15)23-17;2*3-2(4,5)1(6)7/h1-3,6-10H,4-5H2,(H2,20,21,22,23);2*(H,6,7)
InChIKeyJUXUCCQJAMJALO-UHFFFAOYSA-N
XLogP4.86
TPSA137.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.38
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 6-fluoro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-fluoro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene;bis(2,2,2-trifluoroacetic acid) (CID 87195890) is 6-fluoro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-fluoro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-fluoro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene;bis(2,2,2-trifluoroacetic acid) is Fc1cnc2nc1Nc1cccc(c1)CCc1cncc(c1)N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 6-fluoro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JUXUCCQJAMJALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5.2C2HF3O2/c18-15-10-20-17-22-14-7-12(8-19-9-14)5-4-11-2-1-3-13(6-11)21-16(15)23-17;2*3-2(4,5)1(6)7/h1-3,6-10H,4-5H2,(H2,20,21,22,23);2*(H,6,7).
What are the key properties of 6-fluoro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene;bis(2,2,2-trifluoroacetic acid)?
6-fluoro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 535.38 g/mol, XLogP of 4.86, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaene;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87195890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).