(1R,7S,8R,10R)-10-(4-bromophenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile

C20H17BrN4O2 — CID 124773286

IUPAC(1R,7S,8R,10R)-10-(4-bromophenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
SMILES[H]/N=C1/O[C@]23CCCCC[C@H]2[C@]1(C#N)C(C#N)(C#N)[C@@H](c1ccc(Br)cc1)O3
InChIInChI=1S/C20H17BrN4O2/c21-14-7-5-13(6-8-14)16-18(10-22,11-23)19(12-24)15-4-2-1-3-9-20(15,26-16)27-17(19)25/h5-8,15-16,25H,1-4,9H2/b25-17+/t15-,16+,19-,20+/m0/s1
InChIKeyBHVNHOIIUNPGEL-JLODXGPYSA-N
MW425.29 g/mol
LogP4.35
Rot. Bonds1

About (1R,7S,8R,10R)-10-(4-bromophenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile

(1R,7S,8R,10R)-10-(4-bromophenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile (PubChem CID 124773286) has the molecular formula C20H17BrN4O2 and a molecular weight of 425.29 g/mol. Its IUPAC name is (1R,7S,8R,10R)-10-(4-bromophenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile.

Molecular Properties

Compound Name(1R,7S,8R,10R)-10-(4-bromophenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
PubChem CID124773286
Molecular FormulaC20H17BrN4O2
Molecular Weight425.29 g/mol
Exact Mass424.05
IUPAC Name(1R,7S,8R,10R)-10-(4-bromophenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
SMILES[H]/N=C1/O[C@]23CCCCC[C@H]2[C@]1(C#N)C(C#N)(C#N)[C@@H](c1ccc(Br)cc1)O3
InChIInChI=1S/C20H17BrN4O2/c21-14-7-5-13(6-8-14)16-18(10-22,11-23)19(12-24)15-4-2-1-3-9-20(15,26-16)27-17(19)25/h5-8,15-16,25H,1-4,9H2/b25-17+/t15-,16+,19-,20+/m0/s1
InChIKeyBHVNHOIIUNPGEL-JLODXGPYSA-N
XLogP4.35
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.29
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,7S,8R,10R)-10-(4-bromophenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile?
The IUPAC name of (1R,7S,8R,10R)-10-(4-bromophenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile (CID 124773286) is (1R,7S,8R,10R)-10-(4-bromophenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile.
What is the SMILES notation for (1R,7S,8R,10R)-10-(4-bromophenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile?
The canonical SMILES for (1R,7S,8R,10R)-10-(4-bromophenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile is [H]/N=C1/O[C@]23CCCCC[C@H]2[C@]1(C#N)C(C#N)(C#N)[C@@H](c1ccc(Br)cc1)O3.
What is the InChIKey of (1R,7S,8R,10R)-10-(4-bromophenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile?
The InChIKey is BHVNHOIIUNPGEL-JLODXGPYSA-N. The full InChI is InChI=1S/C20H17BrN4O2/c21-14-7-5-13(6-8-14)16-18(10-22,11-23)19(12-24)15-4-2-1-3-9-20(15,26-16)27-17(19)25/h5-8,15-16,25H,1-4,9H2/b25-17+/t15-,16+,19-,20+/m0/s1.
What are the key properties of (1R,7S,8R,10R)-10-(4-bromophenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile?
(1R,7S,8R,10R)-10-(4-bromophenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile has a molecular weight of 425.29 g/mol, XLogP of 4.35, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,8R,10R)-10-(4-bromophenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile is sourced from PubChem (CID 124773286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).