5-[(Z)-2-(4-fluorophenyl)-3-phenylprop-2-enoyl]-N-hydroxy-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

C22H18FN3O4 — CID 88923055

IUPAC5-[(Z)-2-(4-fluorophenyl)-3-phenylprop-2-enoyl]-N-hydroxy-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
SMILESO=C(NO)c1noc2c1CN(C(=O)/C(=C\c1ccccc1)c1ccc(F)cc1)CC2
InChIInChI=1S/C22H18FN3O4/c23-16-8-6-15(7-9-16)17(12-14-4-2-1-3-5-14)22(28)26-11-10-19-18(13-26)20(25-30-19)21(27)24-29/h1-9,12,29H,10-11,13H2,(H,24,27)/b17-12-
InChIKeyYNQLULYZRHBWLX-ATVHPVEESA-N
MW407.40 g/mol
LogP3.06
Rot. Bonds4

About 5-[(Z)-2-(4-fluorophenyl)-3-phenylprop-2-enoyl]-N-hydroxy-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

5-[(Z)-2-(4-fluorophenyl)-3-phenylprop-2-enoyl]-N-hydroxy-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide (PubChem CID 88923055) has the molecular formula C22H18FN3O4 and a molecular weight of 407.40 g/mol. Its IUPAC name is 5-[(Z)-2-(4-fluorophenyl)-3-phenylprop-2-enoyl]-N-hydroxy-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[(Z)-2-(4-fluorophenyl)-3-phenylprop-2-enoyl]-N-hydroxy-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
PubChem CID88923055
Molecular FormulaC22H18FN3O4
Molecular Weight407.40 g/mol
Exact Mass407.13
IUPAC Name5-[(Z)-2-(4-fluorophenyl)-3-phenylprop-2-enoyl]-N-hydroxy-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
SMILESO=C(NO)c1noc2c1CN(C(=O)/C(=C\c1ccccc1)c1ccc(F)cc1)CC2
InChIInChI=1S/C22H18FN3O4/c23-16-8-6-15(7-9-16)17(12-14-4-2-1-3-5-14)22(28)26-11-10-19-18(13-26)20(25-30-19)21(27)24-29/h1-9,12,29H,10-11,13H2,(H,24,27)/b17-12-
InChIKeyYNQLULYZRHBWLX-ATVHPVEESA-N
XLogP3.06
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-(4-fluorophenyl)-3-phenylprop-2-enoyl]-N-hydroxy-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide?
The IUPAC name of 5-[(Z)-2-(4-fluorophenyl)-3-phenylprop-2-enoyl]-N-hydroxy-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide (CID 88923055) is 5-[(Z)-2-(4-fluorophenyl)-3-phenylprop-2-enoyl]-N-hydroxy-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide.
What is the SMILES notation for 5-[(Z)-2-(4-fluorophenyl)-3-phenylprop-2-enoyl]-N-hydroxy-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide?
The canonical SMILES for 5-[(Z)-2-(4-fluorophenyl)-3-phenylprop-2-enoyl]-N-hydroxy-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide is O=C(NO)c1noc2c1CN(C(=O)/C(=C\c1ccccc1)c1ccc(F)cc1)CC2.
What is the InChIKey of 5-[(Z)-2-(4-fluorophenyl)-3-phenylprop-2-enoyl]-N-hydroxy-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide?
The InChIKey is YNQLULYZRHBWLX-ATVHPVEESA-N. The full InChI is InChI=1S/C22H18FN3O4/c23-16-8-6-15(7-9-16)17(12-14-4-2-1-3-5-14)22(28)26-11-10-19-18(13-26)20(25-30-19)21(27)24-29/h1-9,12,29H,10-11,13H2,(H,24,27)/b17-12-.
What are the key properties of 5-[(Z)-2-(4-fluorophenyl)-3-phenylprop-2-enoyl]-N-hydroxy-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide?
5-[(Z)-2-(4-fluorophenyl)-3-phenylprop-2-enoyl]-N-hydroxy-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide has a molecular weight of 407.40 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-(4-fluorophenyl)-3-phenylprop-2-enoyl]-N-hydroxy-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide is sourced from PubChem (CID 88923055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).