1'-fluoro-6-(3-isocyanophenyl)spiro[3H-indene-2,4'-cyclohexene]-1-one

C21H16FNO — CID 58198349

IUPAC1'-fluoro-6-(3-isocyanophenyl)spiro[3H-indene-2,4'-cyclohexene]-1-one
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)C2(CC=C(F)CC2)C3)c1
InChIInChI=1S/C21H16FNO/c1-23-18-4-2-3-14(11-18)15-5-6-16-13-21(20(24)19(16)12-15)9-7-17(22)8-10-21/h2-7,11-12H,8-10,13H2
InChIKeyPTFOIFSMAIODLN-UHFFFAOYSA-N
MW317.36 g/mol
LogP5.67
Rot. Bonds1

About 1'-fluoro-6-(3-isocyanophenyl)spiro[3H-indene-2,4'-cyclohexene]-1-one

1'-fluoro-6-(3-isocyanophenyl)spiro[3H-indene-2,4'-cyclohexene]-1-one (PubChem CID 58198349) has the molecular formula C21H16FNO and a molecular weight of 317.36 g/mol. Its IUPAC name is 1'-fluoro-6-(3-isocyanophenyl)spiro[3H-indene-2,4'-cyclohexene]-1-one.

Molecular Properties

Compound Name1'-fluoro-6-(3-isocyanophenyl)spiro[3H-indene-2,4'-cyclohexene]-1-one
PubChem CID58198349
Molecular FormulaC21H16FNO
Molecular Weight317.36 g/mol
Exact Mass317.12
IUPAC Name1'-fluoro-6-(3-isocyanophenyl)spiro[3H-indene-2,4'-cyclohexene]-1-one
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)C2(CC=C(F)CC2)C3)c1
InChIInChI=1S/C21H16FNO/c1-23-18-4-2-3-14(11-18)15-5-6-16-13-21(20(24)19(16)12-15)9-7-17(22)8-10-21/h2-7,11-12H,8-10,13H2
InChIKeyPTFOIFSMAIODLN-UHFFFAOYSA-N
XLogP5.67
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.36
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1'-fluoro-6-(3-isocyanophenyl)spiro[3H-indene-2,4'-cyclohexene]-1-one?
The IUPAC name of 1'-fluoro-6-(3-isocyanophenyl)spiro[3H-indene-2,4'-cyclohexene]-1-one (CID 58198349) is 1'-fluoro-6-(3-isocyanophenyl)spiro[3H-indene-2,4'-cyclohexene]-1-one.
What is the SMILES notation for 1'-fluoro-6-(3-isocyanophenyl)spiro[3H-indene-2,4'-cyclohexene]-1-one?
The canonical SMILES for 1'-fluoro-6-(3-isocyanophenyl)spiro[3H-indene-2,4'-cyclohexene]-1-one is [C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)C2(CC=C(F)CC2)C3)c1.
What is the InChIKey of 1'-fluoro-6-(3-isocyanophenyl)spiro[3H-indene-2,4'-cyclohexene]-1-one?
The InChIKey is PTFOIFSMAIODLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FNO/c1-23-18-4-2-3-14(11-18)15-5-6-16-13-21(20(24)19(16)12-15)9-7-17(22)8-10-21/h2-7,11-12H,8-10,13H2.
What are the key properties of 1'-fluoro-6-(3-isocyanophenyl)spiro[3H-indene-2,4'-cyclohexene]-1-one?
1'-fluoro-6-(3-isocyanophenyl)spiro[3H-indene-2,4'-cyclohexene]-1-one has a molecular weight of 317.36 g/mol, XLogP of 5.67, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-fluoro-6-(3-isocyanophenyl)spiro[3H-indene-2,4'-cyclohexene]-1-one is sourced from PubChem (CID 58198349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).