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

C19H25FN2O2 — CID 58951142

IUPAC4-fluoro-6-isocyano-7-methoxy-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
SMILES[C-]#[N+]c1cc(F)c2c(c1OC)C(O)(C1CCN(C)CC1)C(C)(C)C2
InChIInChI=1S/C19H25FN2O2/c1-18(2)11-13-14(20)10-15(21-3)17(24-5)16(13)19(18,23)12-6-8-22(4)9-7-12/h10,12,23H,6-9,11H2,1-2,4-5H3
InChIKeyDVDIEILAOXANLS-UHFFFAOYSA-N
MW332.42 g/mol
LogP3.50
Rot. Bonds2

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

4-fluoro-6-isocyano-7-methoxy-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol (PubChem CID 58951142) has the molecular formula C19H25FN2O2 and a molecular weight of 332.42 g/mol. Its IUPAC name is 4-fluoro-6-isocyano-7-methoxy-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol.

Molecular Properties

Compound Name4-fluoro-6-isocyano-7-methoxy-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
PubChem CID58951142
Molecular FormulaC19H25FN2O2
Molecular Weight332.42 g/mol
Exact Mass332.19
IUPAC Name4-fluoro-6-isocyano-7-methoxy-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
SMILES[C-]#[N+]c1cc(F)c2c(c1OC)C(O)(C1CCN(C)CC1)C(C)(C)C2
InChIInChI=1S/C19H25FN2O2/c1-18(2)11-13-14(20)10-15(21-3)17(24-5)16(13)19(18,23)12-6-8-22(4)9-7-12/h10,12,23H,6-9,11H2,1-2,4-5H3
InChIKeyDVDIEILAOXANLS-UHFFFAOYSA-N
XLogP3.50
TPSA37.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-fluoro-6-isocyano-7-methoxy-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol with MolForge

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Launch Full Analysis

Related Compounds

7-ethoxy-4-fluoro-6-isocyano-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
CID 58951104
6-isocyano-7-methoxy-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
CID 58951049
5-isocyano-7-methoxy-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
CID 58951052
7-ethoxy-6-isocyano-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
CID 58951141
4-amino-7-methoxy-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
CID 58951205

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6-isocyano-7-methoxy-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol?
The IUPAC name of 4-fluoro-6-isocyano-7-methoxy-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol (CID 58951142) is 4-fluoro-6-isocyano-7-methoxy-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol.
What is the SMILES notation for 4-fluoro-6-isocyano-7-methoxy-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol?
The canonical SMILES for 4-fluoro-6-isocyano-7-methoxy-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol is [C-]#[N+]c1cc(F)c2c(c1OC)C(O)(C1CCN(C)CC1)C(C)(C)C2.
What is the InChIKey of 4-fluoro-6-isocyano-7-methoxy-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol?
The InChIKey is DVDIEILAOXANLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O2/c1-18(2)11-13-14(20)10-15(21-3)17(24-5)16(13)19(18,23)12-6-8-22(4)9-7-12/h10,12,23H,6-9,11H2,1-2,4-5H3.
What are the key properties of 4-fluoro-6-isocyano-7-methoxy-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol?
4-fluoro-6-isocyano-7-methoxy-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol has a molecular weight of 332.42 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-6-isocyano-7-methoxy-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol is sourced from PubChem (CID 58951142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).