(Z,2R)-7-fluoro-2-methyl-5-[(3R)-5-[(3R)-6-(6-methylcyclohexa-1,3-dien-1-yl)heptan-3-yl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]hept-3-enoic acid

C24H37FN2O3 — CID 163866690

IUPAC(Z,2R)-7-fluoro-2-methyl-5-[(3R)-5-[(3R)-6-(6-methylcyclohexa-1,3-dien-1-yl)heptan-3-yl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]hept-3-enoic acid
SMILESCC[C@H](CCC(C)C1=CC=CCC1C)C1=N[C@@H](C(/C=C\[C@@H](C)C(=O)O)CCF)NO1
InChIInChI=1S/C24H37FN2O3/c1-5-19(12-10-17(3)21-9-7-6-8-16(21)2)23-26-22(27-30-23)20(14-15-25)13-11-18(4)24(28)29/h6-7,9,11,13,16-20,22,27H,5,8,10,12,14-15H2,1-4H3,(H,28,29)/b13-11-/t16?,17?,18-,19-,20?,22-/m1/s1
InChIKeyPHGBOXRIVBSKNL-WPLWNVQUSA-N
MW420.57 g/mol
LogP5.46
Rot. Bonds12

About (Z,2R)-7-fluoro-2-methyl-5-[(3R)-5-[(3R)-6-(6-methylcyclohexa-1,3-dien-1-yl)heptan-3-yl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]hept-3-enoic acid

(Z,2R)-7-fluoro-2-methyl-5-[(3R)-5-[(3R)-6-(6-methylcyclohexa-1,3-dien-1-yl)heptan-3-yl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]hept-3-enoic acid (PubChem CID 163866690) has the molecular formula C24H37FN2O3 and a molecular weight of 420.57 g/mol. Its IUPAC name is (Z,2R)-7-fluoro-2-methyl-5-[(3R)-5-[(3R)-6-(6-methylcyclohexa-1,3-dien-1-yl)heptan-3-yl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]hept-3-enoic acid.

Molecular Properties

Compound Name(Z,2R)-7-fluoro-2-methyl-5-[(3R)-5-[(3R)-6-(6-methylcyclohexa-1,3-dien-1-yl)heptan-3-yl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]hept-3-enoic acid
PubChem CID163866690
Molecular FormulaC24H37FN2O3
Molecular Weight420.57 g/mol
Exact Mass420.28
IUPAC Name(Z,2R)-7-fluoro-2-methyl-5-[(3R)-5-[(3R)-6-(6-methylcyclohexa-1,3-dien-1-yl)heptan-3-yl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]hept-3-enoic acid
SMILESCC[C@H](CCC(C)C1=CC=CCC1C)C1=N[C@@H](C(/C=C\[C@@H](C)C(=O)O)CCF)NO1
InChIInChI=1S/C24H37FN2O3/c1-5-19(12-10-17(3)21-9-7-6-8-16(21)2)23-26-22(27-30-23)20(14-15-25)13-11-18(4)24(28)29/h6-7,9,11,13,16-20,22,27H,5,8,10,12,14-15H2,1-4H3,(H,28,29)/b13-11-/t16?,17?,18-,19-,20?,22-/m1/s1
InChIKeyPHGBOXRIVBSKNL-WPLWNVQUSA-N
XLogP5.46
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.57
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,2R)-7-fluoro-2-methyl-5-[(3R)-5-[(3R)-6-(6-methylcyclohexa-1,3-dien-1-yl)heptan-3-yl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]hept-3-enoic acid?
The IUPAC name of (Z,2R)-7-fluoro-2-methyl-5-[(3R)-5-[(3R)-6-(6-methylcyclohexa-1,3-dien-1-yl)heptan-3-yl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]hept-3-enoic acid (CID 163866690) is (Z,2R)-7-fluoro-2-methyl-5-[(3R)-5-[(3R)-6-(6-methylcyclohexa-1,3-dien-1-yl)heptan-3-yl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]hept-3-enoic acid.
What is the SMILES notation for (Z,2R)-7-fluoro-2-methyl-5-[(3R)-5-[(3R)-6-(6-methylcyclohexa-1,3-dien-1-yl)heptan-3-yl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]hept-3-enoic acid?
The canonical SMILES for (Z,2R)-7-fluoro-2-methyl-5-[(3R)-5-[(3R)-6-(6-methylcyclohexa-1,3-dien-1-yl)heptan-3-yl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]hept-3-enoic acid is CC[C@H](CCC(C)C1=CC=CCC1C)C1=N[C@@H](C(/C=C\[C@@H](C)C(=O)O)CCF)NO1.
What is the InChIKey of (Z,2R)-7-fluoro-2-methyl-5-[(3R)-5-[(3R)-6-(6-methylcyclohexa-1,3-dien-1-yl)heptan-3-yl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]hept-3-enoic acid?
The InChIKey is PHGBOXRIVBSKNL-WPLWNVQUSA-N. The full InChI is InChI=1S/C24H37FN2O3/c1-5-19(12-10-17(3)21-9-7-6-8-16(21)2)23-26-22(27-30-23)20(14-15-25)13-11-18(4)24(28)29/h6-7,9,11,13,16-20,22,27H,5,8,10,12,14-15H2,1-4H3,(H,28,29)/b13-11-/t16?,17?,18-,19-,20?,22-/m1/s1.
What are the key properties of (Z,2R)-7-fluoro-2-methyl-5-[(3R)-5-[(3R)-6-(6-methylcyclohexa-1,3-dien-1-yl)heptan-3-yl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]hept-3-enoic acid?
(Z,2R)-7-fluoro-2-methyl-5-[(3R)-5-[(3R)-6-(6-methylcyclohexa-1,3-dien-1-yl)heptan-3-yl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]hept-3-enoic acid has a molecular weight of 420.57 g/mol, XLogP of 5.46, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2R)-7-fluoro-2-methyl-5-[(3R)-5-[(3R)-6-(6-methylcyclohexa-1,3-dien-1-yl)heptan-3-yl]-2,3-dihydro-1,2,4-oxadiazol-3-yl]hept-3-enoic acid is sourced from PubChem (CID 163866690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).