methyl 1-[(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate

C24H26FN3O5 — CID 19156057

IUPACmethyl 1-[(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc(F)cc2)CCC3)CC1
InChIInChI=1S/C24H26FN3O5/c1-14-20-18(26-27-22(29)15-6-8-17(25)9-7-15)4-3-5-19(20)33-21(14)23(30)28-12-10-16(11-13-28)24(31)32-2/h6-9,16H,3-5,10-13H2,1-2H3,(H,27,29)/b26-18+
InChIKeyRJHJFOFXVSOPQN-NLRVBDNBSA-N
MW455.49 g/mol
LogP3.22
Rot. Bonds4

About methyl 1-[(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate

methyl 1-[(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate (PubChem CID 19156057) has the molecular formula C24H26FN3O5 and a molecular weight of 455.49 g/mol. Its IUPAC name is methyl 1-[(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate
PubChem CID19156057
Molecular FormulaC24H26FN3O5
Molecular Weight455.49 g/mol
Exact Mass455.19
IUPAC Namemethyl 1-[(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc(F)cc2)CCC3)CC1
InChIInChI=1S/C24H26FN3O5/c1-14-20-18(26-27-22(29)15-6-8-17(25)9-7-15)4-3-5-19(20)33-21(14)23(30)28-12-10-16(11-13-28)24(31)32-2/h6-9,16H,3-5,10-13H2,1-2H3,(H,27,29)/b26-18+
InChIKeyRJHJFOFXVSOPQN-NLRVBDNBSA-N
XLogP3.22
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 1-[(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate (CID 19156057) is methyl 1-[(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc(F)cc2)CCC3)CC1.
What is the InChIKey of methyl 1-[(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate?
The InChIKey is RJHJFOFXVSOPQN-NLRVBDNBSA-N. The full InChI is InChI=1S/C24H26FN3O5/c1-14-20-18(26-27-22(29)15-6-8-17(25)9-7-15)4-3-5-19(20)33-21(14)23(30)28-12-10-16(11-13-28)24(31)32-2/h6-9,16H,3-5,10-13H2,1-2H3,(H,27,29)/b26-18+.
What are the key properties of methyl 1-[(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate?
methyl 1-[(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate has a molecular weight of 455.49 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 19156057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).