[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]methyl 2,2,2-trifluoroacetate

C23H21ClF3N5O2 — CID 71237046

IUPAC[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]methyl 2,2,2-trifluoroacetate
SMILESNc1c2c(nc3cc(Cl)ccc13)CC1C=C(CCn3cc(COC(=O)C(F)(F)F)nn3)CC2C1
InChIInChI=1S/C23H21ClF3N5O2/c24-15-1-2-17-18(9-15)29-19-8-13-5-12(6-14(7-13)20(19)21(17)28)3-4-32-10-16(30-31-32)11-34-22(33)23(25,26)27/h1-2,5,9-10,13-14H,3-4,6-8,11H2,(H2,28,29)
InChIKeyHWVILTMRFYCEMG-UHFFFAOYSA-N
MW491.90 g/mol
LogP4.73
Rot. Bonds5

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]methyl 2,2,2-trifluoroacetate

[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]methyl 2,2,2-trifluoroacetate (PubChem CID 71237046) has the molecular formula C23H21ClF3N5O2 and a molecular weight of 491.90 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]methyl 2,2,2-trifluoroacetate.

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]methyl 2,2,2-trifluoroacetate
PubChem CID71237046
Molecular FormulaC23H21ClF3N5O2
Molecular Weight491.90 g/mol
Exact Mass491.13
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]methyl 2,2,2-trifluoroacetate
SMILESNc1c2c(nc3cc(Cl)ccc13)CC1C=C(CCn3cc(COC(=O)C(F)(F)F)nn3)CC2C1
InChIInChI=1S/C23H21ClF3N5O2/c24-15-1-2-17-18(9-15)29-19-8-13-5-12(6-14(7-13)20(19)21(17)28)3-4-32-10-16(30-31-32)11-34-22(33)23(25,26)27/h1-2,5,9-10,13-14H,3-4,6-8,11H2,(H2,28,29)
InChIKeyHWVILTMRFYCEMG-UHFFFAOYSA-N
XLogP4.73
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.90
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [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]methyl 2,2,2-trifluoroacetate with MolForge

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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]methyl 2,2,2-trifluoroacetate?
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]methyl 2,2,2-trifluoroacetate (CID 71237046) 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]methyl 2,2,2-trifluoroacetate.
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]methyl 2,2,2-trifluoroacetate?
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]methyl 2,2,2-trifluoroacetate is Nc1c2c(nc3cc(Cl)ccc13)CC1C=C(CCn3cc(COC(=O)C(F)(F)F)nn3)CC2C1.
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]methyl 2,2,2-trifluoroacetate?
The InChIKey is HWVILTMRFYCEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N5O2/c24-15-1-2-17-18(9-15)29-19-8-13-5-12(6-14(7-13)20(19)21(17)28)3-4-32-10-16(30-31-32)11-34-22(33)23(25,26)27/h1-2,5,9-10,13-14H,3-4,6-8,11H2,(H2,28,29).
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]methyl 2,2,2-trifluoroacetate?
[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]methyl 2,2,2-trifluoroacetate has a molecular weight of 491.90 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 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]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 71237046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).