10-(2-amino-1-hydroxyethyl)-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-12-ol;bis(2,2,2-trifluoroacetic acid)

C21H17F6N3O6 — CID 10481817

IUPAC10-(2-amino-1-hydroxyethyl)-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-12-ol;bis(2,2,2-trifluoroacetic acid)
SMILESNCC(O)c1cc(O)c2nccc3c2c1Nc1ccccc1-3.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H15N3O2.2C2HF3O2/c18-8-14(22)11-7-13(21)17-15-10(5-6-19-17)9-3-1-2-4-12(9)20-16(11)15;2*3-2(4,5)1(6)7/h1-7,14,20-22H,8,18H2;2*(H,6,7)
InChIKeyLJEFWYKJAFMBEW-UHFFFAOYSA-N
MW521.37 g/mol
LogP3.92
Rot. Bonds2

About 10-(2-amino-1-hydroxyethyl)-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-12-ol;bis(2,2,2-trifluoroacetic acid)

10-(2-amino-1-hydroxyethyl)-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-12-ol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 10481817) has the molecular formula C21H17F6N3O6 and a molecular weight of 521.37 g/mol. Its IUPAC name is 10-(2-amino-1-hydroxyethyl)-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-12-ol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name10-(2-amino-1-hydroxyethyl)-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-12-ol;bis(2,2,2-trifluoroacetic acid)
PubChem CID10481817
Molecular FormulaC21H17F6N3O6
Molecular Weight521.37 g/mol
Exact Mass521.10
IUPAC Name10-(2-amino-1-hydroxyethyl)-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-12-ol;bis(2,2,2-trifluoroacetic acid)
SMILESNCC(O)c1cc(O)c2nccc3c2c1Nc1ccccc1-3.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H15N3O2.2C2HF3O2/c18-8-14(22)11-7-13(21)17-15-10(5-6-19-17)9-3-1-2-4-12(9)20-16(11)15;2*3-2(4,5)1(6)7/h1-7,14,20-22H,8,18H2;2*(H,6,7)
InChIKeyLJEFWYKJAFMBEW-UHFFFAOYSA-N
XLogP3.92
TPSA166.00 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.37
LogP ≤ 53.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 10-(2-amino-1-hydroxyethyl)-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-12-ol;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(2-amino-1-hydroxyethyl)-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-12-ol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 10-(2-amino-1-hydroxyethyl)-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-12-ol;bis(2,2,2-trifluoroacetic acid) (CID 10481817) is 10-(2-amino-1-hydroxyethyl)-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-12-ol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 10-(2-amino-1-hydroxyethyl)-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-12-ol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 10-(2-amino-1-hydroxyethyl)-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-12-ol;bis(2,2,2-trifluoroacetic acid) is NCC(O)c1cc(O)c2nccc3c2c1Nc1ccccc1-3.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 10-(2-amino-1-hydroxyethyl)-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-12-ol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LJEFWYKJAFMBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2.2C2HF3O2/c18-8-14(22)11-7-13(21)17-15-10(5-6-19-17)9-3-1-2-4-12(9)20-16(11)15;2*3-2(4,5)1(6)7/h1-7,14,20-22H,8,18H2;2*(H,6,7).
What are the key properties of 10-(2-amino-1-hydroxyethyl)-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-12-ol;bis(2,2,2-trifluoroacetic acid)?
10-(2-amino-1-hydroxyethyl)-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-12-ol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 521.37 g/mol, XLogP of 3.92, 2 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-amino-1-hydroxyethyl)-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-12-ol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 10481817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).