N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetaldehyde

C24H18ClF3N6O3 — CID 160520941

IUPACN-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetaldehyde
SMILESO=C(Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2)c1ccno1.O=CC(F)(F)F
InChIInChI=1S/C22H17ClN6O2.C2HF3O/c23-17-12-24-22-27-15-3-1-2-13(10-15)4-5-14-11-16(26-20(17)29-22)6-7-18(14)28-21(30)19-8-9-25-31-19;3-2(4,5)1-6/h1-3,6-12H,4-5H2,(H,28,30)(H2,24,26,27,29);1H
InChIKeyQUGIFHZHAXKKEU-UHFFFAOYSA-N
MW530.89 g/mol
LogP5.70
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(21),10,12,16(20),17-nonaen-12-yl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetaldehyde

N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetaldehyde (PubChem CID 160520941) has the molecular formula C24H18ClF3N6O3 and a molecular weight of 530.89 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(21),10,12,16(20),17-nonaen-12-yl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetaldehyde.

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(21),10,12,16(20),17-nonaen-12-yl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetaldehyde
PubChem CID160520941
Molecular FormulaC24H18ClF3N6O3
Molecular Weight530.89 g/mol
Exact Mass530.11
IUPAC NameN-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetaldehyde
SMILESO=C(Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2)c1ccno1.O=CC(F)(F)F
InChIInChI=1S/C22H17ClN6O2.C2HF3O/c23-17-12-24-22-27-15-3-1-2-13(10-15)4-5-14-11-16(26-20(17)29-22)6-7-18(14)28-21(30)19-8-9-25-31-19;3-2(4,5)1-6/h1-3,6-12H,4-5H2,(H,28,30)(H2,24,26,27,29);1H
InChIKeyQUGIFHZHAXKKEU-UHFFFAOYSA-N
XLogP5.70
TPSA122.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.89
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetaldehyde 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(21),10,12,16(20),17-nonaen-12-yl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetaldehyde?
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(21),10,12,16(20),17-nonaen-12-yl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetaldehyde (CID 160520941) is N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetaldehyde.
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(21),10,12,16(20),17-nonaen-12-yl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetaldehyde?
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(21),10,12,16(20),17-nonaen-12-yl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetaldehyde is O=C(Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2)c1ccno1.O=CC(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(21),10,12,16(20),17-nonaen-12-yl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetaldehyde?
The InChIKey is QUGIFHZHAXKKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN6O2.C2HF3O/c23-17-12-24-22-27-15-3-1-2-13(10-15)4-5-14-11-16(26-20(17)29-22)6-7-18(14)28-21(30)19-8-9-25-31-19;3-2(4,5)1-6/h1-3,6-12H,4-5H2,(H,28,30)(H2,24,26,27,29);1H.
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(21),10,12,16(20),17-nonaen-12-yl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetaldehyde?
N-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 530.89 g/mol, XLogP of 5.70, 2 rotatable bonds, 3 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(21),10,12,16(20),17-nonaen-12-yl)-1,2-oxazole-5-carboxamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 160520941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).