(E)-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylpent-2-enamide

C30H39FN2O3 — CID 175046046

IUPAC(E)-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylpent-2-enamide
SMILESC=C1CCC2C(C(C)CC(O)C2(C)C)C1CC/C(C)=C/C(=O)NCc1cc(-c2ccc(F)cc2)no1
InChIInChI=1S/C30H39FN2O3/c1-18(6-12-24-19(2)7-13-25-29(24)20(3)15-27(34)30(25,4)5)14-28(35)32-17-23-16-26(33-36-23)21-8-10-22(31)11-9-21/h8-11,14,16,20,24-25,27,29,34H,2,6-7,12-13,15,17H2,1,3-5H3,(H,32,35)/b18-14+
InChIKeyMICGQCXBKSLFKP-NBVRZTHBSA-N
MW494.65 g/mol
LogP6.45
Rot. Bonds7

About (E)-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylpent-2-enamide

(E)-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylpent-2-enamide (PubChem CID 175046046) has the molecular formula C30H39FN2O3 and a molecular weight of 494.65 g/mol. Its IUPAC name is (E)-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylpent-2-enamide.

Molecular Properties

Compound Name(E)-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylpent-2-enamide
PubChem CID175046046
Molecular FormulaC30H39FN2O3
Molecular Weight494.65 g/mol
Exact Mass494.29
IUPAC Name(E)-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylpent-2-enamide
SMILESC=C1CCC2C(C(C)CC(O)C2(C)C)C1CC/C(C)=C/C(=O)NCc1cc(-c2ccc(F)cc2)no1
InChIInChI=1S/C30H39FN2O3/c1-18(6-12-24-19(2)7-13-25-29(24)20(3)15-27(34)30(25,4)5)14-28(35)32-17-23-16-26(33-36-23)21-8-10-22(31)11-9-21/h8-11,14,16,20,24-25,27,29,34H,2,6-7,12-13,15,17H2,1,3-5H3,(H,32,35)/b18-14+
InChIKeyMICGQCXBKSLFKP-NBVRZTHBSA-N
XLogP6.45
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.65
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylpent-2-enamide?
The IUPAC name of (E)-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylpent-2-enamide (CID 175046046) is (E)-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylpent-2-enamide.
What is the SMILES notation for (E)-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylpent-2-enamide?
The canonical SMILES for (E)-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylpent-2-enamide is C=C1CCC2C(C(C)CC(O)C2(C)C)C1CC/C(C)=C/C(=O)NCc1cc(-c2ccc(F)cc2)no1.
What is the InChIKey of (E)-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylpent-2-enamide?
The InChIKey is MICGQCXBKSLFKP-NBVRZTHBSA-N. The full InChI is InChI=1S/C30H39FN2O3/c1-18(6-12-24-19(2)7-13-25-29(24)20(3)15-27(34)30(25,4)5)14-28(35)32-17-23-16-26(33-36-23)21-8-10-22(31)11-9-21/h8-11,14,16,20,24-25,27,29,34H,2,6-7,12-13,15,17H2,1,3-5H3,(H,32,35)/b18-14+.
What are the key properties of (E)-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylpent-2-enamide?
(E)-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylpent-2-enamide has a molecular weight of 494.65 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-5-(6-hydroxy-5,5,8-trimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl)-3-methylpent-2-enamide is sourced from PubChem (CID 175046046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).