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

C13H15BrN4O3 — CID 90683357

IUPAC(1R,9S,10S,14S)-3-bromo-14-methoxy-8-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione
SMILESCO[C@@]12C[C@@H]3[C@H]([C@@H]1NC(=O)N2)N(C)C(=O)c1ccc(Br)n13
InChIInChI=1S/C13H15BrN4O3/c1-17-9-7(18-6(11(17)19)3-4-8(18)14)5-13(21-2)10(9)15-12(20)16-13/h3-4,7,9-10H,5H2,1-2H3,(H2,15,16,20)/t7-,9-,10+,13+/m1/s1
InChIKeyLSPKDWJORCFXDG-PZWLIILKSA-N
MW355.19 g/mol
LogP0.67
Rot. Bonds1

About (1R,9S,10S,14S)-3-bromo-14-methoxy-8-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-methoxy-8-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione (PubChem CID 90683357) has the molecular formula C13H15BrN4O3 and a molecular weight of 355.19 g/mol. Its IUPAC name is (1R,9S,10S,14S)-3-bromo-14-methoxy-8-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-methoxy-8-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione
PubChem CID90683357
Molecular FormulaC13H15BrN4O3
Molecular Weight355.19 g/mol
Exact Mass354.03
IUPAC Name(1R,9S,10S,14S)-3-bromo-14-methoxy-8-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione
SMILESCO[C@@]12C[C@@H]3[C@H]([C@@H]1NC(=O)N2)N(C)C(=O)c1ccc(Br)n13
InChIInChI=1S/C13H15BrN4O3/c1-17-9-7(18-6(11(17)19)3-4-8(18)14)5-13(21-2)10(9)15-12(20)16-13/h3-4,7,9-10H,5H2,1-2H3,(H2,15,16,20)/t7-,9-,10+,13+/m1/s1
InChIKeyLSPKDWJORCFXDG-PZWLIILKSA-N
XLogP0.67
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.19
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,9S,10S,14S)-3-bromo-14-methoxy-8-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-methoxy-8-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-methoxy-8-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione (CID 90683357) is (1R,9S,10S,14S)-3-bromo-14-methoxy-8-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-methoxy-8-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-methoxy-8-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione is CO[C@@]12C[C@@H]3[C@H]([C@@H]1NC(=O)N2)N(C)C(=O)c1ccc(Br)n13.
What is the InChIKey of (1R,9S,10S,14S)-3-bromo-14-methoxy-8-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione?
The InChIKey is LSPKDWJORCFXDG-PZWLIILKSA-N. The full InChI is InChI=1S/C13H15BrN4O3/c1-17-9-7(18-6(11(17)19)3-4-8(18)14)5-13(21-2)10(9)15-12(20)16-13/h3-4,7,9-10H,5H2,1-2H3,(H2,15,16,20)/t7-,9-,10+,13+/m1/s1.
What are the key properties of (1R,9S,10S,14S)-3-bromo-14-methoxy-8-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-methoxy-8-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 355.19 g/mol, XLogP of 0.67, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S,14S)-3-bromo-14-methoxy-8-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 90683357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).