4-(4-fluorophenyl)-4-oxo-N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide

C20H25FN2O2 — CID 9370814

IUPAC4-(4-fluorophenyl)-4-oxo-N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide
SMILESCC1(C)[C@@H]2CC[C@@]1(C)/C(=N/NC(=O)CCC(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C20H25FN2O2/c1-19(2)14-10-11-20(19,3)17(12-14)22-23-18(25)9-8-16(24)13-4-6-15(21)7-5-13/h4-7,14H,8-12H2,1-3H3,(H,23,25)/b22-17+/t14-,20+/m1/s1
InChIKeyWCBOKWNPJUNJIZ-ACBFHYCZSA-N
MW344.43 g/mol
LogP4.11
Rot. Bonds5

About 4-(4-fluorophenyl)-4-oxo-N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide

4-(4-fluorophenyl)-4-oxo-N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide (PubChem CID 9370814) has the molecular formula C20H25FN2O2 and a molecular weight of 344.43 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-4-oxo-N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-4-oxo-N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide
PubChem CID9370814
Molecular FormulaC20H25FN2O2
Molecular Weight344.43 g/mol
Exact Mass344.19
IUPAC Name4-(4-fluorophenyl)-4-oxo-N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide
SMILESCC1(C)[C@@H]2CC[C@@]1(C)/C(=N/NC(=O)CCC(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C20H25FN2O2/c1-19(2)14-10-11-20(19,3)17(12-14)22-23-18(25)9-8-16(24)13-4-6-15(21)7-5-13/h4-7,14H,8-12H2,1-3H3,(H,23,25)/b22-17+/t14-,20+/m1/s1
InChIKeyWCBOKWNPJUNJIZ-ACBFHYCZSA-N
XLogP4.11
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-4-oxo-N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide?
The IUPAC name of 4-(4-fluorophenyl)-4-oxo-N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide (CID 9370814) is 4-(4-fluorophenyl)-4-oxo-N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide.
What is the SMILES notation for 4-(4-fluorophenyl)-4-oxo-N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide?
The canonical SMILES for 4-(4-fluorophenyl)-4-oxo-N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide is CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/NC(=O)CCC(=O)c1ccc(F)cc1)C2.
What is the InChIKey of 4-(4-fluorophenyl)-4-oxo-N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide?
The InChIKey is WCBOKWNPJUNJIZ-ACBFHYCZSA-N. The full InChI is InChI=1S/C20H25FN2O2/c1-19(2)14-10-11-20(19,3)17(12-14)22-23-18(25)9-8-16(24)13-4-6-15(21)7-5-13/h4-7,14H,8-12H2,1-3H3,(H,23,25)/b22-17+/t14-,20+/m1/s1.
What are the key properties of 4-(4-fluorophenyl)-4-oxo-N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide?
4-(4-fluorophenyl)-4-oxo-N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide has a molecular weight of 344.43 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-4-oxo-N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide is sourced from PubChem (CID 9370814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).