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)-5-methyl-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid

C25H20ClF3N6O4 — CID 69016175

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)-5-methyl-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(=O)Nc2cc3cc(c2)Nc2nc(ncc2Cl)Nc2cccc(c2)CC3)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H19ClN6O2.C2HF3O2/c1-13-7-20(30-32-13)22(31)27-18-10-15-6-5-14-3-2-4-16(8-14)28-23-25-12-19(24)21(29-23)26-17(9-15)11-18;3-2(4,5)1(6)7/h2-4,7-12H,5-6H2,1H3,(H,27,31)(H2,25,26,28,29);(H,6,7)
InChIKeyUKYLXAMUXDYAGW-UHFFFAOYSA-N
MW560.92 g/mol
LogP5.90
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)-5-methyl-1,2-oxazole-3-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)-5-methyl-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 69016175) has the molecular formula C25H20ClF3N6O4 and a molecular weight of 560.92 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)-5-methyl-1,2-oxazole-3-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)-5-methyl-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID69016175
Molecular FormulaC25H20ClF3N6O4
Molecular Weight560.92 g/mol
Exact Mass560.12
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)-5-methyl-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(=O)Nc2cc3cc(c2)Nc2nc(ncc2Cl)Nc2cccc(c2)CC3)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H19ClN6O2.C2HF3O2/c1-13-7-20(30-32-13)22(31)27-18-10-15-6-5-14-3-2-4-16(8-14)28-23-25-12-19(24)21(29-23)26-17(9-15)11-18;3-2(4,5)1(6)7/h2-4,7-12H,5-6H2,1H3,(H,27,31)(H2,25,26,28,29);(H,6,7)
InChIKeyUKYLXAMUXDYAGW-UHFFFAOYSA-N
XLogP5.90
TPSA142.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.92
LogP ≤ 55.90
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)-5-methyl-1,2-oxazole-3-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)-5-methyl-1,2-oxazole-3-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)-5-methyl-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 69016175) 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)-5-methyl-1,2-oxazole-3-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)-5-methyl-1,2-oxazole-3-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)-5-methyl-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid is Cc1cc(C(=O)Nc2cc3cc(c2)Nc2nc(ncc2Cl)Nc2cccc(c2)CC3)no1.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)-5-methyl-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is UKYLXAMUXDYAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6O2.C2HF3O2/c1-13-7-20(30-32-13)22(31)27-18-10-15-6-5-14-3-2-4-16(8-14)28-23-25-12-19(24)21(29-23)26-17(9-15)11-18;3-2(4,5)1(6)7/h2-4,7-12H,5-6H2,1H3,(H,27,31)(H2,25,26,28,29);(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)-5-methyl-1,2-oxazole-3-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)-5-methyl-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 560.92 g/mol, XLogP of 5.90, 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)-5-methyl-1,2-oxazole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69016175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).