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

C13H15BrN4O3 — CID 46886846

IUPAC(1R,9S,10S,14S)-3-bromo-14-methoxy-13-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](NC(=O)c4ccc(Br)n43)[C@@H]1NC(=O)N2C
InChIInChI=1S/C13H15BrN4O3/c1-17-12(20)16-10-9-7(5-13(10,17)21-2)18-6(11(19)15-9)3-4-8(18)14/h3-4,7,9-10H,5H2,1-2H3,(H,15,19)(H,16,20)/t7-,9-,10+,13+/m1/s1
InChIKeyUWPJTBJKXNLTOH-PZWLIILKSA-N
MW355.19 g/mol
LogP0.67
Rot. Bonds1

About (1R,9S,10S,14S)-3-bromo-14-methoxy-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-methoxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione (PubChem CID 46886846) 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-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-methoxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione
PubChem CID46886846
Molecular FormulaC13H15BrN4O3
Molecular Weight355.19 g/mol
Exact Mass354.03
IUPAC Name(1R,9S,10S,14S)-3-bromo-14-methoxy-13-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](NC(=O)c4ccc(Br)n43)[C@@H]1NC(=O)N2C
InChIInChI=1S/C13H15BrN4O3/c1-17-12(20)16-10-9-7(5-13(10,17)21-2)18-6(11(19)15-9)3-4-8(18)14/h3-4,7,9-10H,5H2,1-2H3,(H,15,19)(H,16,20)/t7-,9-,10+,13+/m1/s1
InChIKeyUWPJTBJKXNLTOH-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-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-methoxy-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-methoxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione (CID 46886846) is (1R,9S,10S,14S)-3-bromo-14-methoxy-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-methoxy-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-methoxy-13-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](NC(=O)c4ccc(Br)n43)[C@@H]1NC(=O)N2C.
What is the InChIKey of (1R,9S,10S,14S)-3-bromo-14-methoxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione?
The InChIKey is UWPJTBJKXNLTOH-PZWLIILKSA-N. The full InChI is InChI=1S/C13H15BrN4O3/c1-17-12(20)16-10-9-7(5-13(10,17)21-2)18-6(11(19)15-9)3-4-8(18)14/h3-4,7,9-10H,5H2,1-2H3,(H,15,19)(H,16,20)/t7-,9-,10+,13+/m1/s1.
What are the key properties of (1R,9S,10S,14S)-3-bromo-14-methoxy-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-methoxy-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 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-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 46886846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).