(1R,6R,8R,9R)-9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile

C19H15FN4O2 — CID 98346990

IUPAC(1R,6R,8R,9R)-9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
SMILES[H]/N=C1\O[C@]23CCCC[C@@H]2C(C#N)(C#N)[C@@]1(C#N)[C@@H](c1cccc(F)c1)O3
InChIInChI=1S/C19H15FN4O2/c20-13-5-3-4-12(8-13)15-18(11-23)16(24)26-19(25-15)7-2-1-6-14(19)17(18,9-21)10-22/h3-5,8,14-15,24H,1-2,6-7H2/b24-16-/t14-,15-,18+,19-/m1/s1
InChIKeyQOXYKXOQFVXHFB-LGXIFHKWSA-N
MW350.35 g/mol
LogP3.33
Rot. Bonds1

About (1R,6R,8R,9R)-9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile

(1R,6R,8R,9R)-9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile (PubChem CID 98346990) has the molecular formula C19H15FN4O2 and a molecular weight of 350.35 g/mol. Its IUPAC name is (1R,6R,8R,9R)-9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile.

Molecular Properties

Compound Name(1R,6R,8R,9R)-9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
PubChem CID98346990
Molecular FormulaC19H15FN4O2
Molecular Weight350.35 g/mol
Exact Mass350.12
IUPAC Name(1R,6R,8R,9R)-9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
SMILES[H]/N=C1\O[C@]23CCCC[C@@H]2C(C#N)(C#N)[C@@]1(C#N)[C@@H](c1cccc(F)c1)O3
InChIInChI=1S/C19H15FN4O2/c20-13-5-3-4-12(8-13)15-18(11-23)16(24)26-19(25-15)7-2-1-6-14(19)17(18,9-21)10-22/h3-5,8,14-15,24H,1-2,6-7H2/b24-16-/t14-,15-,18+,19-/m1/s1
InChIKeyQOXYKXOQFVXHFB-LGXIFHKWSA-N
XLogP3.33
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 53.33
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'}

Analyze (1R,6R,8R,9R)-9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile with MolForge

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Related Compounds

10-(3-fluorophenyl)-13-imino-11,12-dioxatricyclo[6.3.2.01,7]tridecane-8,9,9-tricarbonitrile
CID 3365629
(1R,6R,8S,9S)-9-(4-fluorophenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 99639432
9-imino-12-(3-methoxyphenyl)-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 3551680
9-imino-12-pyridin-3-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 3481788
(1S,6R,8S,12S)-9-imino-12-pyridin-4-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 11874387
9-(4-fluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3387542
(1R,6S,7R,9S)-12-imino-9-phenyl-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 124535996
18-imino-15-[3-(trifluoromethyl)phenyl]-16,17-dioxatricyclo[11.3.2.01,12]octadecane-13,14,14-tricarbonitrile
CID 3409504
9-(3,4-difluorophenyl)-12-imino-10,11-dioxatricyclo[5.3.2.01,6]dodecane-7,8,8-tricarbonitrile
CID 3389942
(1R,6R,8S,9R)-9-(furan-2-yl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 124579823
(1R,6S,8S,12S)-9-imino-12-pyridin-2-yl-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile
CID 100822888
14-imino-11-(3-methoxyphenyl)-12,13-dioxatricyclo[7.3.2.01,8]tetradecane-9,10,10-tricarbonitrile
CID 3404924

Frequently Asked Questions

What is the IUPAC name of (1R,6R,8R,9R)-9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
The IUPAC name of (1R,6R,8R,9R)-9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile (CID 98346990) is (1R,6R,8R,9R)-9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile.
What is the SMILES notation for (1R,6R,8R,9R)-9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
The canonical SMILES for (1R,6R,8R,9R)-9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile is [H]/N=C1\O[C@]23CCCC[C@@H]2C(C#N)(C#N)[C@@]1(C#N)[C@@H](c1cccc(F)c1)O3.
What is the InChIKey of (1R,6R,8R,9R)-9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
The InChIKey is QOXYKXOQFVXHFB-LGXIFHKWSA-N. The full InChI is InChI=1S/C19H15FN4O2/c20-13-5-3-4-12(8-13)15-18(11-23)16(24)26-19(25-15)7-2-1-6-14(19)17(18,9-21)10-22/h3-5,8,14-15,24H,1-2,6-7H2/b24-16-/t14-,15-,18+,19-/m1/s1.
What are the key properties of (1R,6R,8R,9R)-9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile?
(1R,6R,8R,9R)-9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile has a molecular weight of 350.35 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,8R,9R)-9-(3-fluorophenyl)-12-imino-10,11-dioxatricyclo[6.2.2.01,6]dodecane-7,7,8-tricarbonitrile is sourced from PubChem (CID 98346990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).