(E)-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-(3-fluorophenyl)-N-methylprop-2-enamide

C18H22FNO2 — CID 75407681

IUPAC(E)-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-(3-fluorophenyl)-N-methylprop-2-enamide
SMILESCN(C(=O)/C=C/c1cccc(F)c1)C1C2CCOC2C1(C)C
InChIInChI=1S/C18H22FNO2/c1-18(2)16(14-9-10-22-17(14)18)20(3)15(21)8-7-12-5-4-6-13(19)11-12/h4-8,11,14,16-17H,9-10H2,1-3H3/b8-7+
InChIKeyOLMKBFCEYDUCLB-BQYQJAHWSA-N
MW303.38 g/mol
LogP3.11
Rot. Bonds3

About (E)-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-(3-fluorophenyl)-N-methylprop-2-enamide

(E)-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-(3-fluorophenyl)-N-methylprop-2-enamide (PubChem CID 75407681) has the molecular formula C18H22FNO2 and a molecular weight of 303.38 g/mol. Its IUPAC name is (E)-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-(3-fluorophenyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-(3-fluorophenyl)-N-methylprop-2-enamide
PubChem CID75407681
Molecular FormulaC18H22FNO2
Molecular Weight303.38 g/mol
Exact Mass303.16
IUPAC Name(E)-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-(3-fluorophenyl)-N-methylprop-2-enamide
SMILESCN(C(=O)/C=C/c1cccc(F)c1)C1C2CCOC2C1(C)C
InChIInChI=1S/C18H22FNO2/c1-18(2)16(14-9-10-22-17(14)18)20(3)15(21)8-7-12-5-4-6-13(19)11-12/h4-8,11,14,16-17H,9-10H2,1-3H3/b8-7+
InChIKeyOLMKBFCEYDUCLB-BQYQJAHWSA-N
XLogP3.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-(3-fluorophenyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-(3-fluorophenyl)-N-methylprop-2-enamide (CID 75407681) is (E)-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-(3-fluorophenyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-(3-fluorophenyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-(3-fluorophenyl)-N-methylprop-2-enamide is CN(C(=O)/C=C/c1cccc(F)c1)C1C2CCOC2C1(C)C.
What is the InChIKey of (E)-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-(3-fluorophenyl)-N-methylprop-2-enamide?
The InChIKey is OLMKBFCEYDUCLB-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H22FNO2/c1-18(2)16(14-9-10-22-17(14)18)20(3)15(21)8-7-12-5-4-6-13(19)11-12/h4-8,11,14,16-17H,9-10H2,1-3H3/b8-7+.
What are the key properties of (E)-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-(3-fluorophenyl)-N-methylprop-2-enamide?
(E)-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-(3-fluorophenyl)-N-methylprop-2-enamide has a molecular weight of 303.38 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-(3-fluorophenyl)-N-methylprop-2-enamide is sourced from PubChem (CID 75407681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).