[[4-[(4-fluorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] benzoate

C24H25FN2O3 — CID 4714794

IUPAC[[4-[(4-fluorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] benzoate
SMILESCC12CCC(C(=O)Nc3ccc(F)cc3)(CC1=NOC(=O)c1ccccc1)C2(C)C
InChIInChI=1S/C24H25FN2O3/c1-22(2)23(3)13-14-24(22,21(29)26-18-11-9-17(25)10-12-18)15-19(23)27-30-20(28)16-7-5-4-6-8-16/h4-12H,13-15H2,1-3H3,(H,26,29)
InChIKeyZGYNUABJTFTVOR-UHFFFAOYSA-N
MW408.47 g/mol
LogP5.19
Rot. Bonds4

About [[4-[(4-fluorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] benzoate

[[4-[(4-fluorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] benzoate (PubChem CID 4714794) has the molecular formula C24H25FN2O3 and a molecular weight of 408.47 g/mol. Its IUPAC name is [[4-[(4-fluorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] benzoate.

Molecular Properties

Compound Name[[4-[(4-fluorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] benzoate
PubChem CID4714794
Molecular FormulaC24H25FN2O3
Molecular Weight408.47 g/mol
Exact Mass408.18
IUPAC Name[[4-[(4-fluorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] benzoate
SMILESCC12CCC(C(=O)Nc3ccc(F)cc3)(CC1=NOC(=O)c1ccccc1)C2(C)C
InChIInChI=1S/C24H25FN2O3/c1-22(2)23(3)13-14-24(22,21(29)26-18-11-9-17(25)10-12-18)15-19(23)27-30-20(28)16-7-5-4-6-8-16/h4-12H,13-15H2,1-3H3,(H,26,29)
InChIKeyZGYNUABJTFTVOR-UHFFFAOYSA-N
XLogP5.19
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.47
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[4-[(4-fluorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate
CID 4714797
[[1,7,7-trimethyl-4-[(4-methylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] benzoate
CID 4714768
[(E)-[1,7,7-trimethyl-4-[(4-phenyldiazenylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] benzoate
CID 23428451
[[4-[(4-fluorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate
CID 4714804
[(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-bromobenzoate
CID 6198192
[(E)-[1,7,7-trimethyl-4-[(4-phenyldiazenylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate
CID 23428457
[[4-[(3-methoxyphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate
CID 4714260
[[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 4-methoxybenzoate
CID 4714499
[(Z)-[1,7,7-trimethyl-4-[(4-propan-2-ylphenyl)carbamoyl]-2-bicyclo[2.2.1]heptanylidene]amino] 2-chlorobenzoate
CID 6198313
[[4-[(3-chloro-4-methylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-methylbenzoate
CID 4714411
[(Z)-[4-[(4-ethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3,5-dinitrobenzoate
CID 6198195
(1S,3Z,4S)-3-hydroxyimino-4,7,7-trimethyl-N-phenylbicyclo[2.2.1]heptane-1-carboxamide
CID 98145922

Frequently Asked Questions

What is the IUPAC name of [[4-[(4-fluorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] benzoate?
The IUPAC name of [[4-[(4-fluorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] benzoate (CID 4714794) is [[4-[(4-fluorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] benzoate.
What is the SMILES notation for [[4-[(4-fluorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] benzoate?
The canonical SMILES for [[4-[(4-fluorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] benzoate is CC12CCC(C(=O)Nc3ccc(F)cc3)(CC1=NOC(=O)c1ccccc1)C2(C)C.
What is the InChIKey of [[4-[(4-fluorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] benzoate?
The InChIKey is ZGYNUABJTFTVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O3/c1-22(2)23(3)13-14-24(22,21(29)26-18-11-9-17(25)10-12-18)15-19(23)27-30-20(28)16-7-5-4-6-8-16/h4-12H,13-15H2,1-3H3,(H,26,29).
What are the key properties of [[4-[(4-fluorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] benzoate?
[[4-[(4-fluorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] benzoate has a molecular weight of 408.47 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(4-fluorophenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] benzoate is sourced from PubChem (CID 4714794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).