2-[(1R,7aS)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-1-(hydroxymethyl)-7a-methyl-3,7-dihydro-2H-inden-1-yl]-1-cyclohexylethanol

C26H35FN2O2 — CID 173476623

About 2-[(1R,7aS)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-1-(hydroxymethyl)-7a-methyl-3,7-dihydro-2H-inden-1-yl]-1-cyclohexylethanol

2-[(1R,7aS)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-1-(hydroxymethyl)-7a-methyl-3,7-dihydro-2H-inden-1-yl]-1-cyclohexylethanol (PubChem CID 173476623) has the molecular formula C26H35FN2O2 and a molecular weight of 426.58 g/mol. Its IUPAC name is 2-[(1R,7aS)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-1-(hydroxymethyl)-7a-methyl-3,7-dihydro-2H-inden-1-yl]-1-cyclohexylethanol.

Molecular Properties

• Compound Name: 2-[(1R,7aS)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-1-(hydroxymethyl)-7a-methyl-3,7-dihydro-2H-inden-1-yl]-1-cyclohexylethanol
• PubChem CID: 173476623
• Molecular Formula: C26H35FN2O2
• Molecular Weight: 426.58 g/mol
• Exact Mass: 426.27
• IUPAC Name: 2-[(1R,7aS)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-1-(hydroxymethyl)-7a-methyl-3,7-dihydro-2H-inden-1-yl]-1-cyclohexylethanol
• SMILES: C[C@]12CC(=CN)/C(=N/c3ccc(F)cc3)C=C1CC[C@@]2(CO)CC(O)C1CCCCC1
• InChI: InChI=1S/C26H35FN2O2/c1-25-14-19(16-28)23(29-22-9-7-21(27)8-10-22)13-20(25)11-12-26(25,17-30)15-24(31)18-5-3-2-4-6-18/h7-10,13,16,18,24,30-31H,2-6,11-12,14-15,17,28H2,1H3/b19-16?,29-23+/t24?,25-,26-/m0/s1
• InChIKey: QVABMWHVZGTVDA-QDZXVPLASA-N
• XLogP: 5.18
• TPSA: 78.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.58
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,7aS)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-1-(hydroxymethyl)-7a-methyl-3,7-dihydro-2H-inden-1-yl]-1-cyclohexylethanol?

The IUPAC name of 2-[(1R,7aS)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-1-(hydroxymethyl)-7a-methyl-3,7-dihydro-2H-inden-1-yl]-1-cyclohexylethanol (CID 173476623) is 2-[(1R,7aS)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-1-(hydroxymethyl)-7a-methyl-3,7-dihydro-2H-inden-1-yl]-1-cyclohexylethanol.

What is the SMILES notation for 2-[(1R,7aS)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-1-(hydroxymethyl)-7a-methyl-3,7-dihydro-2H-inden-1-yl]-1-cyclohexylethanol?

The canonical SMILES for 2-[(1R,7aS)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-1-(hydroxymethyl)-7a-methyl-3,7-dihydro-2H-inden-1-yl]-1-cyclohexylethanol is C[C@]12CC(=CN)/C(=N/c3ccc(F)cc3)C=C1CC[C@@]2(CO)CC(O)C1CCCCC1.

What is the InChIKey of 2-[(1R,7aS)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-1-(hydroxymethyl)-7a-methyl-3,7-dihydro-2H-inden-1-yl]-1-cyclohexylethanol?

The InChIKey is QVABMWHVZGTVDA-QDZXVPLASA-N. The full InChI is InChI=1S/C26H35FN2O2/c1-25-14-19(16-28)23(29-22-9-7-21(27)8-10-22)13-20(25)11-12-26(25,17-30)15-24(31)18-5-3-2-4-6-18/h7-10,13,16,18,24,30-31H,2-6,11-12,14-15,17,28H2,1H3/b19-16?,29-23+/t24?,25-,26-/m0/s1.

What are the key properties of 2-[(1R,7aS)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-1-(hydroxymethyl)-7a-methyl-3,7-dihydro-2H-inden-1-yl]-1-cyclohexylethanol?

2-[(1R,7aS)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-1-(hydroxymethyl)-7a-methyl-3,7-dihydro-2H-inden-1-yl]-1-cyclohexylethanol has a molecular weight of 426.58 g/mol, XLogP of 5.18, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,7aS)-6-(aminomethylidene)-5-(4-fluorophenyl)imino-1-(hydroxymethyl)-7a-methyl-3,7-dihydro-2H-inden-1-yl]-1-cyclohexylethanol is sourced from PubChem (CID 173476623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).