(1R,9S,10S,14S)-3-bromo-14-hydroxy-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione;(1R,9S,10S,14S)-3,4-dibromo-14-hydroxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione

C23H23Br3N8O6 — CID 160529939

IUPAC(1R,9S,10S,14S)-3-bromo-14-hydroxy-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione;(1R,9S,10S,14S)-3,4-dibromo-14-hydroxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione
SMILESCN1C(=O)N[C@H]2[C@@H]3NC(=O)c4cc(Br)c(Br)n4[C@@H]3C[C@]21O.O=C1N[C@H]2[C@@H]3NC(=O)c4ccc(Br)n4[C@@H]3C[C@@]2(O)N1
InChIInChI=1S/C12H12Br2N4O3.C11H11BrN4O3/c1-17-11(20)16-8-7-6(3-12(8,17)21)18-5(10(19)15-7)2-4(13)9(18)14;12-6-2-1-4-9(17)13-7-5(16(4)6)3-11(19)8(7)14-10(18)15-11/h2,6-8,21H,3H2,1H3,(H,15,19)(H,16,20);1-2,5,7-8,19H,3H2,(H,13,17)(H2,14,15,18)/t6-,7-,8+,12+;5-,7-,8+,11+/m11/s1
InChIKeyQVKGTUCDGMZNQL-MCTDHVMKSA-N
MW747.20 g/mol
LogP0.46
Rot. Bonds

About (1R,9S,10S,14S)-3-bromo-14-hydroxy-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione;(1R,9S,10S,14S)-3,4-dibromo-14-hydroxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione

(1R,9S,10S,14S)-3-bromo-14-hydroxy-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione;(1R,9S,10S,14S)-3,4-dibromo-14-hydroxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione (PubChem CID 160529939) has the molecular formula C23H23Br3N8O6 and a molecular weight of 747.20 g/mol. Its IUPAC name is (1R,9S,10S,14S)-3-bromo-14-hydroxy-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione;(1R,9S,10S,14S)-3,4-dibromo-14-hydroxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione.

Molecular Properties

Compound Name(1R,9S,10S,14S)-3-bromo-14-hydroxy-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione;(1R,9S,10S,14S)-3,4-dibromo-14-hydroxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione
PubChem CID160529939
Molecular FormulaC23H23Br3N8O6
Molecular Weight747.20 g/mol
Exact Mass743.93
IUPAC Name(1R,9S,10S,14S)-3-bromo-14-hydroxy-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione;(1R,9S,10S,14S)-3,4-dibromo-14-hydroxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione
SMILESCN1C(=O)N[C@H]2[C@@H]3NC(=O)c4cc(Br)c(Br)n4[C@@H]3C[C@]21O.O=C1N[C@H]2[C@@H]3NC(=O)c4ccc(Br)n4[C@@H]3C[C@@]2(O)N1
InChIInChI=1S/C12H12Br2N4O3.C11H11BrN4O3/c1-17-11(20)16-8-7-6(3-12(8,17)21)18-5(10(19)15-7)2-4(13)9(18)14;12-6-2-1-4-9(17)13-7-5(16(4)6)3-11(19)8(7)14-10(18)15-11/h2,6-8,21H,3H2,1H3,(H,15,19)(H,16,20);1-2,5,7-8,19H,3H2,(H,13,17)(H2,14,15,18)/t6-,7-,8+,12+;5-,7-,8+,11+/m11/s1
InChIKeyQVKGTUCDGMZNQL-MCTDHVMKSA-N
XLogP0.46
TPSA181.99 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.20
LogP ≤ 50.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (1R,9S,10S,14S)-3-bromo-14-hydroxy-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione;(1R,9S,10S,14S)-3,4-dibromo-14-hydroxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S,14S)-3-bromo-14-hydroxy-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione;(1R,9S,10S,14S)-3,4-dibromo-14-hydroxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione?
The IUPAC name of (1R,9S,10S,14S)-3-bromo-14-hydroxy-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione;(1R,9S,10S,14S)-3,4-dibromo-14-hydroxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione (CID 160529939) is (1R,9S,10S,14S)-3-bromo-14-hydroxy-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione;(1R,9S,10S,14S)-3,4-dibromo-14-hydroxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione.
What is the SMILES notation for (1R,9S,10S,14S)-3-bromo-14-hydroxy-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione;(1R,9S,10S,14S)-3,4-dibromo-14-hydroxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione?
The canonical SMILES for (1R,9S,10S,14S)-3-bromo-14-hydroxy-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione;(1R,9S,10S,14S)-3,4-dibromo-14-hydroxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione is CN1C(=O)N[C@H]2[C@@H]3NC(=O)c4cc(Br)c(Br)n4[C@@H]3C[C@]21O.O=C1N[C@H]2[C@@H]3NC(=O)c4ccc(Br)n4[C@@H]3C[C@@]2(O)N1.
What is the InChIKey of (1R,9S,10S,14S)-3-bromo-14-hydroxy-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione;(1R,9S,10S,14S)-3,4-dibromo-14-hydroxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione?
The InChIKey is QVKGTUCDGMZNQL-MCTDHVMKSA-N. The full InChI is InChI=1S/C12H12Br2N4O3.C11H11BrN4O3/c1-17-11(20)16-8-7-6(3-12(8,17)21)18-5(10(19)15-7)2-4(13)9(18)14;12-6-2-1-4-9(17)13-7-5(16(4)6)3-11(19)8(7)14-10(18)15-11/h2,6-8,21H,3H2,1H3,(H,15,19)(H,16,20);1-2,5,7-8,19H,3H2,(H,13,17)(H2,14,15,18)/t6-,7-,8+,12+;5-,7-,8+,11+/m11/s1.
What are the key properties of (1R,9S,10S,14S)-3-bromo-14-hydroxy-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione;(1R,9S,10S,14S)-3,4-dibromo-14-hydroxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione?
(1R,9S,10S,14S)-3-bromo-14-hydroxy-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione;(1R,9S,10S,14S)-3,4-dibromo-14-hydroxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione has a molecular weight of 747.20 g/mol, XLogP of 0.46, 0 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S,14S)-3-bromo-14-hydroxy-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione;(1R,9S,10S,14S)-3,4-dibromo-14-hydroxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione is sourced from PubChem (CID 160529939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).