7-ethoxy-4-fluoro-6-isocyano-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol

C20H27FN2O2 — CID 58951104

IUPAC7-ethoxy-4-fluoro-6-isocyano-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
SMILES[C-]#[N+]c1cc(F)c2c(c1OCC)C(O)(C1CCN(C)CC1)C(C)(C)C2
InChIInChI=1S/C20H27FN2O2/c1-6-25-18-16(22-4)11-15(21)14-12-19(2,3)20(24,17(14)18)13-7-9-23(5)10-8-13/h11,13,24H,6-10,12H2,1-3,5H3
InChIKeyWJTIFJJJYSKKIW-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.89
Rot. Bonds3

About 7-ethoxy-4-fluoro-6-isocyano-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol

7-ethoxy-4-fluoro-6-isocyano-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol (PubChem CID 58951104) has the molecular formula C20H27FN2O2 and a molecular weight of 346.45 g/mol. Its IUPAC name is 7-ethoxy-4-fluoro-6-isocyano-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol.

Molecular Properties

Compound Name7-ethoxy-4-fluoro-6-isocyano-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
PubChem CID58951104
Molecular FormulaC20H27FN2O2
Molecular Weight346.45 g/mol
Exact Mass346.21
IUPAC Name7-ethoxy-4-fluoro-6-isocyano-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
SMILES[C-]#[N+]c1cc(F)c2c(c1OCC)C(O)(C1CCN(C)CC1)C(C)(C)C2
InChIInChI=1S/C20H27FN2O2/c1-6-25-18-16(22-4)11-15(21)14-12-19(2,3)20(24,17(14)18)13-7-9-23(5)10-8-13/h11,13,24H,6-10,12H2,1-3,5H3
InChIKeyWJTIFJJJYSKKIW-UHFFFAOYSA-N
XLogP3.89
TPSA37.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-4-fluoro-6-isocyano-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol?
The IUPAC name of 7-ethoxy-4-fluoro-6-isocyano-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol (CID 58951104) is 7-ethoxy-4-fluoro-6-isocyano-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol.
What is the SMILES notation for 7-ethoxy-4-fluoro-6-isocyano-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol?
The canonical SMILES for 7-ethoxy-4-fluoro-6-isocyano-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol is [C-]#[N+]c1cc(F)c2c(c1OCC)C(O)(C1CCN(C)CC1)C(C)(C)C2.
What is the InChIKey of 7-ethoxy-4-fluoro-6-isocyano-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol?
The InChIKey is WJTIFJJJYSKKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O2/c1-6-25-18-16(22-4)11-15(21)14-12-19(2,3)20(24,17(14)18)13-7-9-23(5)10-8-13/h11,13,24H,6-10,12H2,1-3,5H3.
What are the key properties of 7-ethoxy-4-fluoro-6-isocyano-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol?
7-ethoxy-4-fluoro-6-isocyano-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol has a molecular weight of 346.45 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-4-fluoro-6-isocyano-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol is sourced from PubChem (CID 58951104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).