(1R,2S,3R,6S,7R,8S,9S,13R)-9,13-dibromo-11-methyl-14,15-dioxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione

C13H11Br2NO4 — CID 139055732

IUPAC(1R,2S,3R,6S,7R,8S,9S,13R)-9,13-dibromo-11-methyl-14,15-dioxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
SMILESCN1C(=O)[C@@]2(Br)[C@H]3O[C@H]([C@H]4[C@@H]3[C@@H]3C=C[C@H]4O3)[C@@]2(Br)C1=O
InChIInChI=1S/C13H11Br2NO4/c1-16-10(17)12(14)8-6-4-2-3-5(19-4)7(6)9(20-8)13(12,15)11(16)18/h2-9H,1H3/t4-,5+,6-,7+,8-,9+,12-,13+
InChIKeyTZYNVMJSXLUSHR-SLHXXETISA-N
MW405.04 g/mol
LogP0.60
Rot. Bonds

About (1R,2S,3R,6S,7R,8S,9S,13R)-9,13-dibromo-11-methyl-14,15-dioxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione

(1R,2S,3R,6S,7R,8S,9S,13R)-9,13-dibromo-11-methyl-14,15-dioxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione (PubChem CID 139055732) has the molecular formula C13H11Br2NO4 and a molecular weight of 405.04 g/mol. Its IUPAC name is (1R,2S,3R,6S,7R,8S,9S,13R)-9,13-dibromo-11-methyl-14,15-dioxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione.

Molecular Properties

Compound Name(1R,2S,3R,6S,7R,8S,9S,13R)-9,13-dibromo-11-methyl-14,15-dioxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
PubChem CID139055732
Molecular FormulaC13H11Br2NO4
Molecular Weight405.04 g/mol
Exact Mass402.91
IUPAC Name(1R,2S,3R,6S,7R,8S,9S,13R)-9,13-dibromo-11-methyl-14,15-dioxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
SMILESCN1C(=O)[C@@]2(Br)[C@H]3O[C@H]([C@H]4[C@@H]3[C@@H]3C=C[C@H]4O3)[C@@]2(Br)C1=O
InChIInChI=1S/C13H11Br2NO4/c1-16-10(17)12(14)8-6-4-2-3-5(19-4)7(6)9(20-8)13(12,15)11(16)18/h2-9H,1H3/t4-,5+,6-,7+,8-,9+,12-,13+
InChIKeyTZYNVMJSXLUSHR-SLHXXETISA-N
XLogP0.60
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.04
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1R,2S,3R,6S,7R,8S,9S,13R)-9,13-dibromo-11-methyl-14,15-dioxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,6S,7R,8S,9S,13R)-9,13-dibromo-11-methyl-14,15-dioxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?
The IUPAC name of (1R,2S,3R,6S,7R,8S,9S,13R)-9,13-dibromo-11-methyl-14,15-dioxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione (CID 139055732) is (1R,2S,3R,6S,7R,8S,9S,13R)-9,13-dibromo-11-methyl-14,15-dioxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione.
What is the SMILES notation for (1R,2S,3R,6S,7R,8S,9S,13R)-9,13-dibromo-11-methyl-14,15-dioxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?
The canonical SMILES for (1R,2S,3R,6S,7R,8S,9S,13R)-9,13-dibromo-11-methyl-14,15-dioxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione is CN1C(=O)[C@@]2(Br)[C@H]3O[C@H]([C@H]4[C@@H]3[C@@H]3C=C[C@H]4O3)[C@@]2(Br)C1=O.
What is the InChIKey of (1R,2S,3R,6S,7R,8S,9S,13R)-9,13-dibromo-11-methyl-14,15-dioxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?
The InChIKey is TZYNVMJSXLUSHR-SLHXXETISA-N. The full InChI is InChI=1S/C13H11Br2NO4/c1-16-10(17)12(14)8-6-4-2-3-5(19-4)7(6)9(20-8)13(12,15)11(16)18/h2-9H,1H3/t4-,5+,6-,7+,8-,9+,12-,13+.
What are the key properties of (1R,2S,3R,6S,7R,8S,9S,13R)-9,13-dibromo-11-methyl-14,15-dioxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?
(1R,2S,3R,6S,7R,8S,9S,13R)-9,13-dibromo-11-methyl-14,15-dioxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione has a molecular weight of 405.04 g/mol, XLogP of 0.60, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,6S,7R,8S,9S,13R)-9,13-dibromo-11-methyl-14,15-dioxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione is sourced from PubChem (CID 139055732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).