N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaen-11-yl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid

C24H18ClF3N6O4 — CID 69016902

IUPACN-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaen-11-yl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cc2cc(c1)Nc1nc(ncc1Cl)Nc1cccc(c1)CC2)c1ccno1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H17ClN6O2.C2HF3O2/c23-18-12-24-22-28-15-3-1-2-13(8-15)4-5-14-9-16(26-20(18)29-22)11-17(10-14)27-21(30)19-6-7-25-31-19;3-2(4,5)1(6)7/h1-3,6-12H,4-5H2,(H,27,30)(H2,24,26,28,29);(H,6,7)
InChIKeyIXDIEZZPJFTJNM-UHFFFAOYSA-N
MW546.89 g/mol
LogP5.59
Rot. Bonds2

About N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaen-11-yl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid

N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaen-11-yl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 69016902) has the molecular formula C24H18ClF3N6O4 and a molecular weight of 546.89 g/mol. Its IUPAC name is N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaen-11-yl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaen-11-yl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID69016902
Molecular FormulaC24H18ClF3N6O4
Molecular Weight546.89 g/mol
Exact Mass546.10
IUPAC NameN-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaen-11-yl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cc2cc(c1)Nc1nc(ncc1Cl)Nc1cccc(c1)CC2)c1ccno1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H17ClN6O2.C2HF3O2/c23-18-12-24-22-28-15-3-1-2-13(8-15)4-5-14-9-16(26-20(18)29-22)11-17(10-14)27-21(30)19-6-7-25-31-19;3-2(4,5)1(6)7/h1-3,6-12H,4-5H2,(H,27,30)(H2,24,26,28,29);(H,6,7)
InChIKeyIXDIEZZPJFTJNM-UHFFFAOYSA-N
XLogP5.59
TPSA142.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.89
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaen-11-yl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaen-11-yl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaen-11-yl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 69016902) is N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaen-11-yl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaen-11-yl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaen-11-yl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1cc2cc(c1)Nc1nc(ncc1Cl)Nc1cccc(c1)CC2)c1ccno1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaen-11-yl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is IXDIEZZPJFTJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN6O2.C2HF3O2/c23-18-12-24-22-28-15-3-1-2-13(8-15)4-5-14-9-16(26-20(18)29-22)11-17(10-14)27-21(30)19-6-7-25-31-19;3-2(4,5)1(6)7/h1-3,6-12H,4-5H2,(H,27,30)(H2,24,26,28,29);(H,6,7).
What are the key properties of N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaen-11-yl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid?
N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaen-11-yl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 546.89 g/mol, XLogP of 5.59, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9,11,13(21),16(20),17-nonaen-11-yl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69016902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).