1-(6-chloro-2,4,8,15,23-pentazatetracyclo[15.3.1.13,7.19,13]tricosa-1(20),3,5,7(23),9,11,13(22),17(21),18-nonaen-15-yl)ethanone;2,2,2-trifluoroacetic acid

C22H19ClF3N5O3 — CID 66896930

IUPAC1-(6-chloro-2,4,8,15,23-pentazatetracyclo[15.3.1.13,7.19,13]tricosa-1(20),3,5,7(23),9,11,13(22),17(21),18-nonaen-15-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1Cc2cccc(c2)Nc2ncc(Cl)c(n2)Nc2cccc(c2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H18ClN5O.C2HF3O2/c1-13(27)26-11-14-4-2-6-16(8-14)23-19-18(21)10-22-20(25-19)24-17-7-3-5-15(9-17)12-26;3-2(4,5)1(6)7/h2-10H,11-12H2,1H3,(H2,22,23,24,25);(H,6,7)
InChIKeySLYJVKVGHOQYCC-UHFFFAOYSA-N
MW493.87 g/mol
LogP5.11
Rot. Bonds

About 1-(6-chloro-2,4,8,15,23-pentazatetracyclo[15.3.1.13,7.19,13]tricosa-1(20),3,5,7(23),9,11,13(22),17(21),18-nonaen-15-yl)ethanone;2,2,2-trifluoroacetic acid

1-(6-chloro-2,4,8,15,23-pentazatetracyclo[15.3.1.13,7.19,13]tricosa-1(20),3,5,7(23),9,11,13(22),17(21),18-nonaen-15-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 66896930) has the molecular formula C22H19ClF3N5O3 and a molecular weight of 493.87 g/mol. Its IUPAC name is 1-(6-chloro-2,4,8,15,23-pentazatetracyclo[15.3.1.13,7.19,13]tricosa-1(20),3,5,7(23),9,11,13(22),17(21),18-nonaen-15-yl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(6-chloro-2,4,8,15,23-pentazatetracyclo[15.3.1.13,7.19,13]tricosa-1(20),3,5,7(23),9,11,13(22),17(21),18-nonaen-15-yl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID66896930
Molecular FormulaC22H19ClF3N5O3
Molecular Weight493.87 g/mol
Exact Mass493.11
IUPAC Name1-(6-chloro-2,4,8,15,23-pentazatetracyclo[15.3.1.13,7.19,13]tricosa-1(20),3,5,7(23),9,11,13(22),17(21),18-nonaen-15-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1Cc2cccc(c2)Nc2ncc(Cl)c(n2)Nc2cccc(c2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H18ClN5O.C2HF3O2/c1-13(27)26-11-14-4-2-6-16(8-14)23-19-18(21)10-22-20(25-19)24-17-7-3-5-15(9-17)12-26;3-2(4,5)1(6)7/h2-10H,11-12H2,1H3,(H2,22,23,24,25);(H,6,7)
InChIKeySLYJVKVGHOQYCC-UHFFFAOYSA-N
XLogP5.11
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.87
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-(6-chloro-2,4,8,15,23-pentazatetracyclo[15.3.1.13,7.19,13]tricosa-1(20),3,5,7(23),9,11,13(22),17(21),18-nonaen-15-yl)ethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2,4,8,15,23-pentazatetracyclo[15.3.1.13,7.19,13]tricosa-1(20),3,5,7(23),9,11,13(22),17(21),18-nonaen-15-yl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(6-chloro-2,4,8,15,23-pentazatetracyclo[15.3.1.13,7.19,13]tricosa-1(20),3,5,7(23),9,11,13(22),17(21),18-nonaen-15-yl)ethanone;2,2,2-trifluoroacetic acid (CID 66896930) is 1-(6-chloro-2,4,8,15,23-pentazatetracyclo[15.3.1.13,7.19,13]tricosa-1(20),3,5,7(23),9,11,13(22),17(21),18-nonaen-15-yl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(6-chloro-2,4,8,15,23-pentazatetracyclo[15.3.1.13,7.19,13]tricosa-1(20),3,5,7(23),9,11,13(22),17(21),18-nonaen-15-yl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(6-chloro-2,4,8,15,23-pentazatetracyclo[15.3.1.13,7.19,13]tricosa-1(20),3,5,7(23),9,11,13(22),17(21),18-nonaen-15-yl)ethanone;2,2,2-trifluoroacetic acid is CC(=O)N1Cc2cccc(c2)Nc2ncc(Cl)c(n2)Nc2cccc(c2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(6-chloro-2,4,8,15,23-pentazatetracyclo[15.3.1.13,7.19,13]tricosa-1(20),3,5,7(23),9,11,13(22),17(21),18-nonaen-15-yl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is SLYJVKVGHOQYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O.C2HF3O2/c1-13(27)26-11-14-4-2-6-16(8-14)23-19-18(21)10-22-20(25-19)24-17-7-3-5-15(9-17)12-26;3-2(4,5)1(6)7/h2-10H,11-12H2,1H3,(H2,22,23,24,25);(H,6,7).
What are the key properties of 1-(6-chloro-2,4,8,15,23-pentazatetracyclo[15.3.1.13,7.19,13]tricosa-1(20),3,5,7(23),9,11,13(22),17(21),18-nonaen-15-yl)ethanone;2,2,2-trifluoroacetic acid?
1-(6-chloro-2,4,8,15,23-pentazatetracyclo[15.3.1.13,7.19,13]tricosa-1(20),3,5,7(23),9,11,13(22),17(21),18-nonaen-15-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 493.87 g/mol, XLogP of 5.11, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2,4,8,15,23-pentazatetracyclo[15.3.1.13,7.19,13]tricosa-1(20),3,5,7(23),9,11,13(22),17(21),18-nonaen-15-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66896930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).