(1R,5S)-3-amino-13,14-dibromo-5-hydroxy-2,4,9,15-tetrazatetracyclo[7.6.0.01,5.011,15]pentadeca-2,11,13-trien-10-one;2,2,2-trifluoroacetic acid

C13H12Br2F3N5O4 — CID 25136827

IUPAC(1R,5S)-3-amino-13,14-dibromo-5-hydroxy-2,4,9,15-tetrazatetracyclo[7.6.0.01,5.011,15]pentadeca-2,11,13-trien-10-one;2,2,2-trifluoroacetic acid
SMILESNC1=N[C@@]23N(CCC[C@@]2(O)N1)C(=O)c1cc(Br)c(Br)n13.O=C(O)C(F)(F)F
InChIInChI=1S/C11H11Br2N5O2.C2HF3O2/c12-5-4-6-8(19)17-3-1-2-10(20)11(17,16-9(14)15-10)18(6)7(5)13;3-2(4,5)1(6)7/h4,20H,1-3H2,(H3,14,15,16);(H,6,7)/t10-,11+;/m0./s1
InChIKeyGOSCNUHAWUDYFA-VZXYPILPSA-N
MW519.07 g/mol
LogP1.11
Rot. Bonds

About (1R,5S)-3-amino-13,14-dibromo-5-hydroxy-2,4,9,15-tetrazatetracyclo[7.6.0.01,5.011,15]pentadeca-2,11,13-trien-10-one;2,2,2-trifluoroacetic acid

(1R,5S)-3-amino-13,14-dibromo-5-hydroxy-2,4,9,15-tetrazatetracyclo[7.6.0.01,5.011,15]pentadeca-2,11,13-trien-10-one;2,2,2-trifluoroacetic acid (PubChem CID 25136827) has the molecular formula C13H12Br2F3N5O4 and a molecular weight of 519.07 g/mol. Its IUPAC name is (1R,5S)-3-amino-13,14-dibromo-5-hydroxy-2,4,9,15-tetrazatetracyclo[7.6.0.01,5.011,15]pentadeca-2,11,13-trien-10-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,5S)-3-amino-13,14-dibromo-5-hydroxy-2,4,9,15-tetrazatetracyclo[7.6.0.01,5.011,15]pentadeca-2,11,13-trien-10-one;2,2,2-trifluoroacetic acid
PubChem CID25136827
Molecular FormulaC13H12Br2F3N5O4
Molecular Weight519.07 g/mol
Exact Mass516.92
IUPAC Name(1R,5S)-3-amino-13,14-dibromo-5-hydroxy-2,4,9,15-tetrazatetracyclo[7.6.0.01,5.011,15]pentadeca-2,11,13-trien-10-one;2,2,2-trifluoroacetic acid
SMILESNC1=N[C@@]23N(CCC[C@@]2(O)N1)C(=O)c1cc(Br)c(Br)n13.O=C(O)C(F)(F)F
InChIInChI=1S/C11H11Br2N5O2.C2HF3O2/c12-5-4-6-8(19)17-3-1-2-10(20)11(17,16-9(14)15-10)18(6)7(5)13;3-2(4,5)1(6)7/h4,20H,1-3H2,(H3,14,15,16);(H,6,7)/t10-,11+;/m0./s1
InChIKeyGOSCNUHAWUDYFA-VZXYPILPSA-N
XLogP1.11
TPSA133.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.07
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (1R,5S)-3-amino-13,14-dibromo-5-hydroxy-2,4,9,15-tetrazatetracyclo[7.6.0.01,5.011,15]pentadeca-2,11,13-trien-10-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-amino-13,14-dibromo-5-hydroxy-2,4,9,15-tetrazatetracyclo[7.6.0.01,5.011,15]pentadeca-2,11,13-trien-10-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,5S)-3-amino-13,14-dibromo-5-hydroxy-2,4,9,15-tetrazatetracyclo[7.6.0.01,5.011,15]pentadeca-2,11,13-trien-10-one;2,2,2-trifluoroacetic acid (CID 25136827) is (1R,5S)-3-amino-13,14-dibromo-5-hydroxy-2,4,9,15-tetrazatetracyclo[7.6.0.01,5.011,15]pentadeca-2,11,13-trien-10-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R,5S)-3-amino-13,14-dibromo-5-hydroxy-2,4,9,15-tetrazatetracyclo[7.6.0.01,5.011,15]pentadeca-2,11,13-trien-10-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,5S)-3-amino-13,14-dibromo-5-hydroxy-2,4,9,15-tetrazatetracyclo[7.6.0.01,5.011,15]pentadeca-2,11,13-trien-10-one;2,2,2-trifluoroacetic acid is NC1=N[C@@]23N(CCC[C@@]2(O)N1)C(=O)c1cc(Br)c(Br)n13.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,5S)-3-amino-13,14-dibromo-5-hydroxy-2,4,9,15-tetrazatetracyclo[7.6.0.01,5.011,15]pentadeca-2,11,13-trien-10-one;2,2,2-trifluoroacetic acid?
The InChIKey is GOSCNUHAWUDYFA-VZXYPILPSA-N. The full InChI is InChI=1S/C11H11Br2N5O2.C2HF3O2/c12-5-4-6-8(19)17-3-1-2-10(20)11(17,16-9(14)15-10)18(6)7(5)13;3-2(4,5)1(6)7/h4,20H,1-3H2,(H3,14,15,16);(H,6,7)/t10-,11+;/m0./s1.
What are the key properties of (1R,5S)-3-amino-13,14-dibromo-5-hydroxy-2,4,9,15-tetrazatetracyclo[7.6.0.01,5.011,15]pentadeca-2,11,13-trien-10-one;2,2,2-trifluoroacetic acid?
(1R,5S)-3-amino-13,14-dibromo-5-hydroxy-2,4,9,15-tetrazatetracyclo[7.6.0.01,5.011,15]pentadeca-2,11,13-trien-10-one;2,2,2-trifluoroacetic acid has a molecular weight of 519.07 g/mol, XLogP of 1.11, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-amino-13,14-dibromo-5-hydroxy-2,4,9,15-tetrazatetracyclo[7.6.0.01,5.011,15]pentadeca-2,11,13-trien-10-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25136827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).