1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile

C20H15FN4O2 — CID 156850756

About 1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile

1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile (PubChem CID 156850756) has the molecular formula C20H15FN4O2 and a molecular weight of 362.36 g/mol. Its IUPAC name is 1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile
• PubChem CID: 156850756
• Molecular Formula: C20H15FN4O2
• Molecular Weight: 362.36 g/mol
• Exact Mass: 362.12
• IUPAC Name: 1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile
• SMILES: [H]/N=C(\c1cnco1)c1cc(OC2CCc3c2ccc(C#N)c3F)ccc1N
• InChI: InChI=1S/C20H15FN4O2/c21-19-11(8-22)1-3-13-14(19)4-6-17(13)27-12-2-5-16(23)15(7-12)20(24)18-9-25-10-26-18/h1-3,5,7,9-10,17,24H,4,6,23H2/b24-20-
• InChIKey: LUQBPSMRULQCRO-GFMRDNFCSA-N
• XLogP: 3.75
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.36
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile?

The IUPAC name of 1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile (CID 156850756) is 1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile.

What is the SMILES notation for 1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile?

The canonical SMILES for 1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile is [H]/N=C(\c1cnco1)c1cc(OC2CCc3c2ccc(C#N)c3F)ccc1N.

What is the InChIKey of 1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile?

The InChIKey is LUQBPSMRULQCRO-GFMRDNFCSA-N. The full InChI is InChI=1S/C20H15FN4O2/c21-19-11(8-22)1-3-13-14(19)4-6-17(13)27-12-2-5-16(23)15(7-12)20(24)18-9-25-10-26-18/h1-3,5,7,9-10,17,24H,4,6,23H2/b24-20-.

What are the key properties of 1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile?

1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile has a molecular weight of 362.36 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenoxy]-4-fluoro-2,3-dihydro-1H-indene-5-carbonitrile is sourced from PubChem (CID 156850756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).