(4R,7aS)-5-[(1S,2S,4S)-2-[[(3-fluorophenyl)methylamino]methyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol

C26H38FNO2 — CID 90745880

IUPAC(4R,7aS)-5-[(1S,2S,4S)-2-[[(3-fluorophenyl)methylamino]methyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
SMILESC=C1CCC2[C@H](O)C([C@@]3(C)CC[C@H](O)C[C@@H]3CNCc3cccc(F)c3)CC[C@]12C
InChIInChI=1S/C26H38FNO2/c1-17-7-8-22-24(30)23(10-12-25(17,22)2)26(3)11-9-21(29)14-19(26)16-28-15-18-5-4-6-20(27)13-18/h4-6,13,19,21-24,28-30H,1,7-12,14-16H2,2-3H3/t19-,21+,22?,23?,24+,25-,26+/m1/s1
InChIKeyACFKYMDOOFONCY-ATQRFIFASA-N
MW415.59 g/mol
LogP4.83
Rot. Bonds5

About (4R,7aS)-5-[(1S,2S,4S)-2-[[(3-fluorophenyl)methylamino]methyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol

(4R,7aS)-5-[(1S,2S,4S)-2-[[(3-fluorophenyl)methylamino]methyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol (PubChem CID 90745880) has the molecular formula C26H38FNO2 and a molecular weight of 415.59 g/mol. Its IUPAC name is (4R,7aS)-5-[(1S,2S,4S)-2-[[(3-fluorophenyl)methylamino]methyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol.

Molecular Properties

Compound Name(4R,7aS)-5-[(1S,2S,4S)-2-[[(3-fluorophenyl)methylamino]methyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
PubChem CID90745880
Molecular FormulaC26H38FNO2
Molecular Weight415.59 g/mol
Exact Mass415.29
IUPAC Name(4R,7aS)-5-[(1S,2S,4S)-2-[[(3-fluorophenyl)methylamino]methyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
SMILESC=C1CCC2[C@H](O)C([C@@]3(C)CC[C@H](O)C[C@@H]3CNCc3cccc(F)c3)CC[C@]12C
InChIInChI=1S/C26H38FNO2/c1-17-7-8-22-24(30)23(10-12-25(17,22)2)26(3)11-9-21(29)14-19(26)16-28-15-18-5-4-6-20(27)13-18/h4-6,13,19,21-24,28-30H,1,7-12,14-16H2,2-3H3/t19-,21+,22?,23?,24+,25-,26+/m1/s1
InChIKeyACFKYMDOOFONCY-ATQRFIFASA-N
XLogP4.83
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.59
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R,7aS)-5-[(1S,2S,4S)-2-[[(3-fluorophenyl)methylamino]methyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7aS)-5-[(1S,2S,4S)-2-[[(3-fluorophenyl)methylamino]methyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?
The IUPAC name of (4R,7aS)-5-[(1S,2S,4S)-2-[[(3-fluorophenyl)methylamino]methyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol (CID 90745880) is (4R,7aS)-5-[(1S,2S,4S)-2-[[(3-fluorophenyl)methylamino]methyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol.
What is the SMILES notation for (4R,7aS)-5-[(1S,2S,4S)-2-[[(3-fluorophenyl)methylamino]methyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?
The canonical SMILES for (4R,7aS)-5-[(1S,2S,4S)-2-[[(3-fluorophenyl)methylamino]methyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol is C=C1CCC2[C@H](O)C([C@@]3(C)CC[C@H](O)C[C@@H]3CNCc3cccc(F)c3)CC[C@]12C.
What is the InChIKey of (4R,7aS)-5-[(1S,2S,4S)-2-[[(3-fluorophenyl)methylamino]methyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?
The InChIKey is ACFKYMDOOFONCY-ATQRFIFASA-N. The full InChI is InChI=1S/C26H38FNO2/c1-17-7-8-22-24(30)23(10-12-25(17,22)2)26(3)11-9-21(29)14-19(26)16-28-15-18-5-4-6-20(27)13-18/h4-6,13,19,21-24,28-30H,1,7-12,14-16H2,2-3H3/t19-,21+,22?,23?,24+,25-,26+/m1/s1.
What are the key properties of (4R,7aS)-5-[(1S,2S,4S)-2-[[(3-fluorophenyl)methylamino]methyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?
(4R,7aS)-5-[(1S,2S,4S)-2-[[(3-fluorophenyl)methylamino]methyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol has a molecular weight of 415.59 g/mol, XLogP of 4.83, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7aS)-5-[(1S,2S,4S)-2-[[(3-fluorophenyl)methylamino]methyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol is sourced from PubChem (CID 90745880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).