2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C22H23ClF3N3O3 — CID 53491564

IUPAC2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22ClN3O.C2HF3O2/c1-24(2)18(25)9-12-5-11-6-13(7-12)19-17(8-11)23-16-10-14(21)3-4-15(16)20(19)22;3-2(4,5)1(6)7/h3-5,10-11,13H,6-9H2,1-2H3,(H2,22,23);(H,6,7)
InChIKeyJXLXIPGVKQRXCT-UHFFFAOYSA-N
MW469.89 g/mol
LogP4.56
Rot. Bonds2

About 2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 53491564) has the molecular formula C22H23ClF3N3O3 and a molecular weight of 469.89 g/mol. Its IUPAC name is 2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID53491564
Molecular FormulaC22H23ClF3N3O3
Molecular Weight469.89 g/mol
Exact Mass469.14
IUPAC Name2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H22ClN3O.C2HF3O2/c1-24(2)18(25)9-12-5-11-6-13(7-12)19-17(8-11)23-16-10-14(21)3-4-15(16)20(19)22;3-2(4,5)1(6)7/h3-5,10-11,13H,6-9H2,1-2H3,(H2,22,23);(H,6,7)
InChIKeyJXLXIPGVKQRXCT-UHFFFAOYSA-N
XLogP4.56
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.89
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 53491564) is 2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)CC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is JXLXIPGVKQRXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O.C2HF3O2/c1-24(2)18(25)9-12-5-11-6-13(7-12)19-17(8-11)23-16-10-14(21)3-4-15(16)20(19)22;3-2(4,5)1(6)7/h3-5,10-11,13H,6-9H2,1-2H3,(H2,22,23);(H,6,7).
What are the key properties of 2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 469.89 g/mol, XLogP of 4.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-7-chloro-10-azatetracyclo[11.3.1.02,11.04,9]heptadeca-2,4(9),5,7,10,14-hexaen-15-yl)-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53491564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).