[1-[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)ethyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid

C23H23ClF3N5O3 — CID 53491571

About [1-[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)ethyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid

[1-[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)ethyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid (PubChem CID 53491571) has the molecular formula C23H23ClF3N5O3 and a molecular weight of 509.92 g/mol. Its IUPAC name is [1-[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)ethyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [1-[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)ethyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
• PubChem CID: 53491571
• Molecular Formula: C23H23ClF3N5O3
• Molecular Weight: 509.92 g/mol
• Exact Mass: 509.14
• IUPAC Name: [1-[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)ethyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
• SMILES: Nc1c2c(nc3cc(Cl)ccc13)CC1C=C(CCn3cc(CO)nn3)CC2C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H22ClN5O.C2HF3O2/c22-15-1-2-17-18(9-15)24-19-8-13-5-12(6-14(7-13)20(19)21(17)23)3-4-27-10-16(11-28)25-26-27;3-2(4,5)1(6)7/h1-2,5,9-10,13-14,28H,3-4,6-8,11H2,(H2,23,24);(H,6,7)
• InChIKey: DYYBBAIPEQQZED-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 127.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.92
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[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)ethyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?

The IUPAC name of [1-[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)ethyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid (CID 53491571) is [1-[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)ethyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [1-[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)ethyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?

The canonical SMILES for [1-[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)ethyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid is Nc1c2c(nc3cc(Cl)ccc13)CC1C=C(CCn3cc(CO)nn3)CC2C1.O=C(O)C(F)(F)F.

What is the InChIKey of [1-[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)ethyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?

The InChIKey is DYYBBAIPEQQZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O.C2HF3O2/c22-15-1-2-17-18(9-15)24-19-8-13-5-12(6-14(7-13)20(19)21(17)23)3-4-27-10-16(11-28)25-26-27;3-2(4,5)1(6)7/h1-2,5,9-10,13-14,28H,3-4,6-8,11H2,(H2,23,24);(H,6,7).

What are the key properties of [1-[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)ethyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid?

[1-[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)ethyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid has a molecular weight of 509.92 g/mol, XLogP of 4.25, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[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)ethyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53491571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).