9-(4-bromo-2-fluorophenyl)-4-ethyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile

C21H18BrFN4O2 — CID 3417658

IUPAC9-(4-bromo-2-fluorophenyl)-4-ethyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
SMILES[H]/N=C1/OC23CCC(CC)CC2C1(C#N)C(C#N)(C#N)C(c1ccc(Br)cc1F)O3
InChIInChI=1S/C21H18BrFN4O2/c1-2-12-5-6-21-16(7-12)20(11-26,18(27)29-21)19(9-24,10-25)17(28-21)14-4-3-13(22)8-15(14)23/h3-4,8,12,16-17,27H,2,5-7H2,1H3/b27-18+
InChIKeyKPBQWCGZFGUBHY-OVVQPSECSA-N
MW457.30 g/mol
LogP4.73
Rot. Bonds2

About 9-(4-bromo-2-fluorophenyl)-4-ethyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile

9-(4-bromo-2-fluorophenyl)-4-ethyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile (PubChem CID 3417658) has the molecular formula C21H18BrFN4O2 and a molecular weight of 457.30 g/mol. Its IUPAC name is 9-(4-bromo-2-fluorophenyl)-4-ethyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile.

Molecular Properties

Compound Name9-(4-bromo-2-fluorophenyl)-4-ethyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
PubChem CID3417658
Molecular FormulaC21H18BrFN4O2
Molecular Weight457.30 g/mol
Exact Mass456.06
IUPAC Name9-(4-bromo-2-fluorophenyl)-4-ethyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
SMILES[H]/N=C1/OC23CCC(CC)CC2C1(C#N)C(C#N)(C#N)C(c1ccc(Br)cc1F)O3
InChIInChI=1S/C21H18BrFN4O2/c1-2-12-5-6-21-16(7-12)20(11-26,18(27)29-21)19(9-24,10-25)17(28-21)14-4-3-13(22)8-15(14)23/h3-4,8,12,16-17,27H,2,5-7H2,1H3/b27-18+
InChIKeyKPBQWCGZFGUBHY-OVVQPSECSA-N
XLogP4.73
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.30
LogP ≤ 54.73
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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Related Compounds

9-(3-chlorophenyl)-4-ethyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3415893
4-ethyl-9-(4-ethylphenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3417119
9-(2,4-dimethylphenyl)-12-imino-4-propyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3421186
4-ethyl-12-imino-9-[4-(trifluoromethoxy)phenyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3417647
12-imino-4-propyl-9-[2-(trifluoromethyl)phenyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3421183
4-ethyl-12-imino-9-(4-phenylmethoxyphenyl)-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3417113
12-imino-4-methyl-9-[2-(trifluoromethyl)phenyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3413643
(1R,6R,7R,9R)-9-(4-bromophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 98365587
(1R,6S,7R,9R)-9-(4-bromophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 124775057
(1R,4R,6R,7S,9R)-12-imino-4-methyl-9-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 124839955
9-(5-bromothiophen-2-yl)-12-imino-4-methyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3414853
12-imino-4-methyl-9-[3-(trifluoromethyl)phenyl]-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3413642

Frequently Asked Questions

What is the IUPAC name of 9-(4-bromo-2-fluorophenyl)-4-ethyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The IUPAC name of 9-(4-bromo-2-fluorophenyl)-4-ethyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile (CID 3417658) is 9-(4-bromo-2-fluorophenyl)-4-ethyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile.
What is the SMILES notation for 9-(4-bromo-2-fluorophenyl)-4-ethyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The canonical SMILES for 9-(4-bromo-2-fluorophenyl)-4-ethyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile is [H]/N=C1/OC23CCC(CC)CC2C1(C#N)C(C#N)(C#N)C(c1ccc(Br)cc1F)O3.
What is the InChIKey of 9-(4-bromo-2-fluorophenyl)-4-ethyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
The InChIKey is KPBQWCGZFGUBHY-OVVQPSECSA-N. The full InChI is InChI=1S/C21H18BrFN4O2/c1-2-12-5-6-21-16(7-12)20(11-26,18(27)29-21)19(9-24,10-25)17(28-21)14-4-3-13(22)8-15(14)23/h3-4,8,12,16-17,27H,2,5-7H2,1H3/b27-18+.
What are the key properties of 9-(4-bromo-2-fluorophenyl)-4-ethyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile?
9-(4-bromo-2-fluorophenyl)-4-ethyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile has a molecular weight of 457.30 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-bromo-2-fluorophenyl)-4-ethyl-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile is sourced from PubChem (CID 3417658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).