(1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2-oxazol-3-yl]-2,3-dihydro-1H-inden-1-amine

C22H21N3O2 — CID 123220032

About (1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2-oxazol-3-yl]-2,3-dihydro-1H-inden-1-amine

(1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2-oxazol-3-yl]-2,3-dihydro-1H-inden-1-amine (PubChem CID 123220032) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is (1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2-oxazol-3-yl]-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

• Compound Name: (1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2-oxazol-3-yl]-2,3-dihydro-1H-inden-1-amine
• PubChem CID: 123220032
• Molecular Formula: C22H21N3O2
• Molecular Weight: 359.43 g/mol
• Exact Mass: 359.16
• IUPAC Name: (1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2-oxazol-3-yl]-2,3-dihydro-1H-inden-1-amine
• SMILES: [C-]#[N+]c1cc(-c2cc(-c3cccc4c3CC[C@H]4N)no2)ccc1OC(C)C
• InChI: InChI=1S/C22H21N3O2/c1-13(2)26-21-10-7-14(11-20(21)24-3)22-12-19(25-27-22)17-6-4-5-16-15(17)8-9-18(16)23/h4-7,10-13,18H,8-9,23H2,1-2H3/t18-/m1/s1
• InChIKey: RQOFCLDSLXUVTC-GOSISDBHSA-N
• XLogP: 5.29
• TPSA: 65.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	359.43
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2-oxazol-3-yl]-2,3-dihydro-1H-inden-1-amine?

The IUPAC name of (1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2-oxazol-3-yl]-2,3-dihydro-1H-inden-1-amine (CID 123220032) is (1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2-oxazol-3-yl]-2,3-dihydro-1H-inden-1-amine.

What is the SMILES notation for (1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2-oxazol-3-yl]-2,3-dihydro-1H-inden-1-amine?

The canonical SMILES for (1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2-oxazol-3-yl]-2,3-dihydro-1H-inden-1-amine is [C-]#[N+]c1cc(-c2cc(-c3cccc4c3CC[C@H]4N)no2)ccc1OC(C)C.

What is the InChIKey of (1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2-oxazol-3-yl]-2,3-dihydro-1H-inden-1-amine?

The InChIKey is RQOFCLDSLXUVTC-GOSISDBHSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-13(2)26-21-10-7-14(11-20(21)24-3)22-12-19(25-27-22)17-6-4-5-16-15(17)8-9-18(16)23/h4-7,10-13,18H,8-9,23H2,1-2H3/t18-/m1/s1.

What are the key properties of (1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2-oxazol-3-yl]-2,3-dihydro-1H-inden-1-amine?

(1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2-oxazol-3-yl]-2,3-dihydro-1H-inden-1-amine has a molecular weight of 359.43 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2-oxazol-3-yl]-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 123220032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).