(2S,10R)-6-bromo-2-[5-(hydroxymethyl)furan-2-yl]-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone

C20H16BrN3O6 — CID 6641765

IUPAC(2S,10R)-6-bromo-2-[5-(hydroxymethyl)furan-2-yl]-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
SMILESCn1c(=O)n2n(c1=O)[C@@H]1CC3=C(C(=O)C=C(Br)C3=O)[C@@H](c3ccc(CO)o3)C1=CC2
InChIInChI=1S/C20H16BrN3O6/c1-22-19(28)23-5-4-10-13(24(23)20(22)29)6-11-16(14(26)7-12(21)18(11)27)17(10)15-3-2-9(8-25)30-15/h2-4,7,13,17,25H,5-6,8H2,1H3/t13-,17-/m1/s1
InChIKeyNJIHDZTZWXOZGE-CXAGYDPISA-N
MW474.27 g/mol
LogP0.83
Rot. Bonds2

About (2S,10R)-6-bromo-2-[5-(hydroxymethyl)furan-2-yl]-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone

(2S,10R)-6-bromo-2-[5-(hydroxymethyl)furan-2-yl]-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone (PubChem CID 6641765) has the molecular formula C20H16BrN3O6 and a molecular weight of 474.27 g/mol. Its IUPAC name is (2S,10R)-6-bromo-2-[5-(hydroxymethyl)furan-2-yl]-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone.

Molecular Properties

Compound Name(2S,10R)-6-bromo-2-[5-(hydroxymethyl)furan-2-yl]-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
PubChem CID6641765
Molecular FormulaC20H16BrN3O6
Molecular Weight474.27 g/mol
Exact Mass473.02
IUPAC Name(2S,10R)-6-bromo-2-[5-(hydroxymethyl)furan-2-yl]-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
SMILESCn1c(=O)n2n(c1=O)[C@@H]1CC3=C(C(=O)C=C(Br)C3=O)[C@@H](c3ccc(CO)o3)C1=CC2
InChIInChI=1S/C20H16BrN3O6/c1-22-19(28)23-5-4-10-13(24(23)20(22)29)6-11-16(14(26)7-12(21)18(11)27)17(10)15-3-2-9(8-25)30-15/h2-4,7,13,17,25H,5-6,8H2,1H3/t13-,17-/m1/s1
InChIKeyNJIHDZTZWXOZGE-CXAGYDPISA-N
XLogP0.83
TPSA116.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.27
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,10R)-6-bromo-2-[5-(hydroxymethyl)furan-2-yl]-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?
The IUPAC name of (2S,10R)-6-bromo-2-[5-(hydroxymethyl)furan-2-yl]-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone (CID 6641765) is (2S,10R)-6-bromo-2-[5-(hydroxymethyl)furan-2-yl]-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone.
What is the SMILES notation for (2S,10R)-6-bromo-2-[5-(hydroxymethyl)furan-2-yl]-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?
The canonical SMILES for (2S,10R)-6-bromo-2-[5-(hydroxymethyl)furan-2-yl]-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone is Cn1c(=O)n2n(c1=O)[C@@H]1CC3=C(C(=O)C=C(Br)C3=O)[C@@H](c3ccc(CO)o3)C1=CC2.
What is the InChIKey of (2S,10R)-6-bromo-2-[5-(hydroxymethyl)furan-2-yl]-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?
The InChIKey is NJIHDZTZWXOZGE-CXAGYDPISA-N. The full InChI is InChI=1S/C20H16BrN3O6/c1-22-19(28)23-5-4-10-13(24(23)20(22)29)6-11-16(14(26)7-12(21)18(11)27)17(10)15-3-2-9(8-25)30-15/h2-4,7,13,17,25H,5-6,8H2,1H3/t13-,17-/m1/s1.
What are the key properties of (2S,10R)-6-bromo-2-[5-(hydroxymethyl)furan-2-yl]-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?
(2S,10R)-6-bromo-2-[5-(hydroxymethyl)furan-2-yl]-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone has a molecular weight of 474.27 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,10R)-6-bromo-2-[5-(hydroxymethyl)furan-2-yl]-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone is sourced from PubChem (CID 6641765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).