(1R)-1-[(1S,8aR)-7-(aminomethylidene)-6-(4-fluorophenyl)imino-8a-methyl-2,3,4,8-tetrahydro-1H-naphthalen-1-yl]-2-phenylethanol

C26H29FN2O — CID 163902684

IUPAC(1R)-1-[(1S,8aR)-7-(aminomethylidene)-6-(4-fluorophenyl)imino-8a-methyl-2,3,4,8-tetrahydro-1H-naphthalen-1-yl]-2-phenylethanol
SMILESC[C@]12CC(=CN)/C(=N/c3ccc(F)cc3)C=C1CCC[C@@H]2[C@H](O)Cc1ccccc1
InChIInChI=1S/C26H29FN2O/c1-26-16-19(17-28)24(29-22-12-10-21(27)11-13-22)15-20(26)8-5-9-23(26)25(30)14-18-6-3-2-4-7-18/h2-4,6-7,10-13,15,17,23,25,30H,5,8-9,14,16,28H2,1H3/b19-17?,29-24+/t23-,25-,26+/m1/s1
InChIKeyKELQHJXAPKOQOF-IWBVYFALSA-N
MW404.53 g/mol
LogP5.48
Rot. Bonds4

About (1R)-1-[(1S,8aR)-7-(aminomethylidene)-6-(4-fluorophenyl)imino-8a-methyl-2,3,4,8-tetrahydro-1H-naphthalen-1-yl]-2-phenylethanol

(1R)-1-[(1S,8aR)-7-(aminomethylidene)-6-(4-fluorophenyl)imino-8a-methyl-2,3,4,8-tetrahydro-1H-naphthalen-1-yl]-2-phenylethanol (PubChem CID 163902684) has the molecular formula C26H29FN2O and a molecular weight of 404.53 g/mol. Its IUPAC name is (1R)-1-[(1S,8aR)-7-(aminomethylidene)-6-(4-fluorophenyl)imino-8a-methyl-2,3,4,8-tetrahydro-1H-naphthalen-1-yl]-2-phenylethanol.

Molecular Properties

Compound Name(1R)-1-[(1S,8aR)-7-(aminomethylidene)-6-(4-fluorophenyl)imino-8a-methyl-2,3,4,8-tetrahydro-1H-naphthalen-1-yl]-2-phenylethanol
PubChem CID163902684
Molecular FormulaC26H29FN2O
Molecular Weight404.53 g/mol
Exact Mass404.23
IUPAC Name(1R)-1-[(1S,8aR)-7-(aminomethylidene)-6-(4-fluorophenyl)imino-8a-methyl-2,3,4,8-tetrahydro-1H-naphthalen-1-yl]-2-phenylethanol
SMILESC[C@]12CC(=CN)/C(=N/c3ccc(F)cc3)C=C1CCC[C@@H]2[C@H](O)Cc1ccccc1
InChIInChI=1S/C26H29FN2O/c1-26-16-19(17-28)24(29-22-12-10-21(27)11-13-22)15-20(26)8-5-9-23(26)25(30)14-18-6-3-2-4-7-18/h2-4,6-7,10-13,15,17,23,25,30H,5,8-9,14,16,28H2,1H3/b19-17?,29-24+/t23-,25-,26+/m1/s1
InChIKeyKELQHJXAPKOQOF-IWBVYFALSA-N
XLogP5.48
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.53
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(1S,8aR)-7-(aminomethylidene)-6-(4-fluorophenyl)imino-8a-methyl-2,3,4,8-tetrahydro-1H-naphthalen-1-yl]-2-phenylethanol?
The IUPAC name of (1R)-1-[(1S,8aR)-7-(aminomethylidene)-6-(4-fluorophenyl)imino-8a-methyl-2,3,4,8-tetrahydro-1H-naphthalen-1-yl]-2-phenylethanol (CID 163902684) is (1R)-1-[(1S,8aR)-7-(aminomethylidene)-6-(4-fluorophenyl)imino-8a-methyl-2,3,4,8-tetrahydro-1H-naphthalen-1-yl]-2-phenylethanol.
What is the SMILES notation for (1R)-1-[(1S,8aR)-7-(aminomethylidene)-6-(4-fluorophenyl)imino-8a-methyl-2,3,4,8-tetrahydro-1H-naphthalen-1-yl]-2-phenylethanol?
The canonical SMILES for (1R)-1-[(1S,8aR)-7-(aminomethylidene)-6-(4-fluorophenyl)imino-8a-methyl-2,3,4,8-tetrahydro-1H-naphthalen-1-yl]-2-phenylethanol is C[C@]12CC(=CN)/C(=N/c3ccc(F)cc3)C=C1CCC[C@@H]2[C@H](O)Cc1ccccc1.
What is the InChIKey of (1R)-1-[(1S,8aR)-7-(aminomethylidene)-6-(4-fluorophenyl)imino-8a-methyl-2,3,4,8-tetrahydro-1H-naphthalen-1-yl]-2-phenylethanol?
The InChIKey is KELQHJXAPKOQOF-IWBVYFALSA-N. The full InChI is InChI=1S/C26H29FN2O/c1-26-16-19(17-28)24(29-22-12-10-21(27)11-13-22)15-20(26)8-5-9-23(26)25(30)14-18-6-3-2-4-7-18/h2-4,6-7,10-13,15,17,23,25,30H,5,8-9,14,16,28H2,1H3/b19-17?,29-24+/t23-,25-,26+/m1/s1.
What are the key properties of (1R)-1-[(1S,8aR)-7-(aminomethylidene)-6-(4-fluorophenyl)imino-8a-methyl-2,3,4,8-tetrahydro-1H-naphthalen-1-yl]-2-phenylethanol?
(1R)-1-[(1S,8aR)-7-(aminomethylidene)-6-(4-fluorophenyl)imino-8a-methyl-2,3,4,8-tetrahydro-1H-naphthalen-1-yl]-2-phenylethanol has a molecular weight of 404.53 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(1S,8aR)-7-(aminomethylidene)-6-(4-fluorophenyl)imino-8a-methyl-2,3,4,8-tetrahydro-1H-naphthalen-1-yl]-2-phenylethanol is sourced from PubChem (CID 163902684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).