1-[(1S,2R,6S)-3-acetyl-2-(2-fluorophenyl)-6-hydroxy-6-methyl-4-(4-methylanilino)cyclohex-3-en-1-yl]ethanone

C24H26FNO3 — CID 7394456

IUPAC1-[(1S,2R,6S)-3-acetyl-2-(2-fluorophenyl)-6-hydroxy-6-methyl-4-(4-methylanilino)cyclohex-3-en-1-yl]ethanone
SMILESCC(=O)C1=C(Nc2ccc(C)cc2)C[C@](C)(O)[C@@H](C(C)=O)[C@H]1c1ccccc1F
InChIInChI=1S/C24H26FNO3/c1-14-9-11-17(12-10-14)26-20-13-24(4,29)23(16(3)28)22(21(20)15(2)27)18-7-5-6-8-19(18)25/h5-12,22-23,26,29H,13H2,1-4H3/t22-,23-,24-/m0/s1
InChIKeyRXTOYZWXQSFLSG-HJOGWXRNSA-N
MW395.47 g/mol
LogP4.53
Rot. Bonds5

About 1-[(1S,2R,6S)-3-acetyl-2-(2-fluorophenyl)-6-hydroxy-6-methyl-4-(4-methylanilino)cyclohex-3-en-1-yl]ethanone

1-[(1S,2R,6S)-3-acetyl-2-(2-fluorophenyl)-6-hydroxy-6-methyl-4-(4-methylanilino)cyclohex-3-en-1-yl]ethanone (PubChem CID 7394456) has the molecular formula C24H26FNO3 and a molecular weight of 395.47 g/mol. Its IUPAC name is 1-[(1S,2R,6S)-3-acetyl-2-(2-fluorophenyl)-6-hydroxy-6-methyl-4-(4-methylanilino)cyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R,6S)-3-acetyl-2-(2-fluorophenyl)-6-hydroxy-6-methyl-4-(4-methylanilino)cyclohex-3-en-1-yl]ethanone
PubChem CID7394456
Molecular FormulaC24H26FNO3
Molecular Weight395.47 g/mol
Exact Mass395.19
IUPAC Name1-[(1S,2R,6S)-3-acetyl-2-(2-fluorophenyl)-6-hydroxy-6-methyl-4-(4-methylanilino)cyclohex-3-en-1-yl]ethanone
SMILESCC(=O)C1=C(Nc2ccc(C)cc2)C[C@](C)(O)[C@@H](C(C)=O)[C@H]1c1ccccc1F
InChIInChI=1S/C24H26FNO3/c1-14-9-11-17(12-10-14)26-20-13-24(4,29)23(16(3)28)22(21(20)15(2)27)18-7-5-6-8-19(18)25/h5-12,22-23,26,29H,13H2,1-4H3/t22-,23-,24-/m0/s1
InChIKeyRXTOYZWXQSFLSG-HJOGWXRNSA-N
XLogP4.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,6S)-3-acetyl-2-(2-fluorophenyl)-6-hydroxy-6-methyl-4-(4-methylanilino)cyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[(1S,2R,6S)-3-acetyl-2-(2-fluorophenyl)-6-hydroxy-6-methyl-4-(4-methylanilino)cyclohex-3-en-1-yl]ethanone (CID 7394456) is 1-[(1S,2R,6S)-3-acetyl-2-(2-fluorophenyl)-6-hydroxy-6-methyl-4-(4-methylanilino)cyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[(1S,2R,6S)-3-acetyl-2-(2-fluorophenyl)-6-hydroxy-6-methyl-4-(4-methylanilino)cyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[(1S,2R,6S)-3-acetyl-2-(2-fluorophenyl)-6-hydroxy-6-methyl-4-(4-methylanilino)cyclohex-3-en-1-yl]ethanone is CC(=O)C1=C(Nc2ccc(C)cc2)C[C@](C)(O)[C@@H](C(C)=O)[C@H]1c1ccccc1F.
What is the InChIKey of 1-[(1S,2R,6S)-3-acetyl-2-(2-fluorophenyl)-6-hydroxy-6-methyl-4-(4-methylanilino)cyclohex-3-en-1-yl]ethanone?
The InChIKey is RXTOYZWXQSFLSG-HJOGWXRNSA-N. The full InChI is InChI=1S/C24H26FNO3/c1-14-9-11-17(12-10-14)26-20-13-24(4,29)23(16(3)28)22(21(20)15(2)27)18-7-5-6-8-19(18)25/h5-12,22-23,26,29H,13H2,1-4H3/t22-,23-,24-/m0/s1.
What are the key properties of 1-[(1S,2R,6S)-3-acetyl-2-(2-fluorophenyl)-6-hydroxy-6-methyl-4-(4-methylanilino)cyclohex-3-en-1-yl]ethanone?
1-[(1S,2R,6S)-3-acetyl-2-(2-fluorophenyl)-6-hydroxy-6-methyl-4-(4-methylanilino)cyclohex-3-en-1-yl]ethanone has a molecular weight of 395.47 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,6S)-3-acetyl-2-(2-fluorophenyl)-6-hydroxy-6-methyl-4-(4-methylanilino)cyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 7394456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).