3-acetyl-6-fluoro-4-phenyl-1H-quinolin-2-one;6-fluoro-4-phenyl-3-[(E)-3-pyridazin-4-ylprop-2-enoyl]-1H-quinolin-2-one;pyridazine-4-carbaldehyde

C44H30F2N6O5 — CID 158897873

IUPAC3-acetyl-6-fluoro-4-phenyl-1H-quinolin-2-one;6-fluoro-4-phenyl-3-[(E)-3-pyridazin-4-ylprop-2-enoyl]-1H-quinolin-2-one;pyridazine-4-carbaldehyde
SMILESCC(=O)c1c(-c2ccccc2)c2cc(F)ccc2[nH]c1=O.O=C(/C=C/c1ccnnc1)c1c(-c2ccccc2)c2cc(F)ccc2[nH]c1=O.O=Cc1ccnnc1
InChIInChI=1S/C22H14FN3O2.C17H12FNO2.C5H4N2O/c23-16-7-8-18-17(12-16)20(15-4-2-1-3-5-15)21(22(28)26-18)19(27)9-6-14-10-11-24-25-13-14;1-10(20)15-16(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)19-17(15)21;8-4-5-1-2-6-7-3-5/h1-13H,(H,26,28);2-9H,1H3,(H,19,21);1-4H/b9-6+;;
InChIKeyJFBIDKFENQKHAF-SWSRPJROSA-N
MW760.76 g/mol
LogP7.85
Rot. Bonds7

About 3-acetyl-6-fluoro-4-phenyl-1H-quinolin-2-one;6-fluoro-4-phenyl-3-[(E)-3-pyridazin-4-ylprop-2-enoyl]-1H-quinolin-2-one;pyridazine-4-carbaldehyde

3-acetyl-6-fluoro-4-phenyl-1H-quinolin-2-one;6-fluoro-4-phenyl-3-[(E)-3-pyridazin-4-ylprop-2-enoyl]-1H-quinolin-2-one;pyridazine-4-carbaldehyde (PubChem CID 158897873) has the molecular formula C44H30F2N6O5 and a molecular weight of 760.76 g/mol. Its IUPAC name is 3-acetyl-6-fluoro-4-phenyl-1H-quinolin-2-one;6-fluoro-4-phenyl-3-[(E)-3-pyridazin-4-ylprop-2-enoyl]-1H-quinolin-2-one;pyridazine-4-carbaldehyde.

Molecular Properties

Compound Name3-acetyl-6-fluoro-4-phenyl-1H-quinolin-2-one;6-fluoro-4-phenyl-3-[(E)-3-pyridazin-4-ylprop-2-enoyl]-1H-quinolin-2-one;pyridazine-4-carbaldehyde
PubChem CID158897873
Molecular FormulaC44H30F2N6O5
Molecular Weight760.76 g/mol
Exact Mass760.22
IUPAC Name3-acetyl-6-fluoro-4-phenyl-1H-quinolin-2-one;6-fluoro-4-phenyl-3-[(E)-3-pyridazin-4-ylprop-2-enoyl]-1H-quinolin-2-one;pyridazine-4-carbaldehyde
SMILESCC(=O)c1c(-c2ccccc2)c2cc(F)ccc2[nH]c1=O.O=C(/C=C/c1ccnnc1)c1c(-c2ccccc2)c2cc(F)ccc2[nH]c1=O.O=Cc1ccnnc1
InChIInChI=1S/C22H14FN3O2.C17H12FNO2.C5H4N2O/c23-16-7-8-18-17(12-16)20(15-4-2-1-3-5-15)21(22(28)26-18)19(27)9-6-14-10-11-24-25-13-14;1-10(20)15-16(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)19-17(15)21;8-4-5-1-2-6-7-3-5/h1-13H,(H,26,28);2-9H,1H3,(H,19,21);1-4H/b9-6+;;
InChIKeyJFBIDKFENQKHAF-SWSRPJROSA-N
XLogP7.85
TPSA168.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.76
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6-fluoro-4-phenyl-1H-quinolin-2-one;6-fluoro-4-phenyl-3-[(E)-3-pyridazin-4-ylprop-2-enoyl]-1H-quinolin-2-one;pyridazine-4-carbaldehyde?
The IUPAC name of 3-acetyl-6-fluoro-4-phenyl-1H-quinolin-2-one;6-fluoro-4-phenyl-3-[(E)-3-pyridazin-4-ylprop-2-enoyl]-1H-quinolin-2-one;pyridazine-4-carbaldehyde (CID 158897873) is 3-acetyl-6-fluoro-4-phenyl-1H-quinolin-2-one;6-fluoro-4-phenyl-3-[(E)-3-pyridazin-4-ylprop-2-enoyl]-1H-quinolin-2-one;pyridazine-4-carbaldehyde.
What is the SMILES notation for 3-acetyl-6-fluoro-4-phenyl-1H-quinolin-2-one;6-fluoro-4-phenyl-3-[(E)-3-pyridazin-4-ylprop-2-enoyl]-1H-quinolin-2-one;pyridazine-4-carbaldehyde?
The canonical SMILES for 3-acetyl-6-fluoro-4-phenyl-1H-quinolin-2-one;6-fluoro-4-phenyl-3-[(E)-3-pyridazin-4-ylprop-2-enoyl]-1H-quinolin-2-one;pyridazine-4-carbaldehyde is CC(=O)c1c(-c2ccccc2)c2cc(F)ccc2[nH]c1=O.O=C(/C=C/c1ccnnc1)c1c(-c2ccccc2)c2cc(F)ccc2[nH]c1=O.O=Cc1ccnnc1.
What is the InChIKey of 3-acetyl-6-fluoro-4-phenyl-1H-quinolin-2-one;6-fluoro-4-phenyl-3-[(E)-3-pyridazin-4-ylprop-2-enoyl]-1H-quinolin-2-one;pyridazine-4-carbaldehyde?
The InChIKey is JFBIDKFENQKHAF-SWSRPJROSA-N. The full InChI is InChI=1S/C22H14FN3O2.C17H12FNO2.C5H4N2O/c23-16-7-8-18-17(12-16)20(15-4-2-1-3-5-15)21(22(28)26-18)19(27)9-6-14-10-11-24-25-13-14;1-10(20)15-16(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)19-17(15)21;8-4-5-1-2-6-7-3-5/h1-13H,(H,26,28);2-9H,1H3,(H,19,21);1-4H/b9-6+;;.
What are the key properties of 3-acetyl-6-fluoro-4-phenyl-1H-quinolin-2-one;6-fluoro-4-phenyl-3-[(E)-3-pyridazin-4-ylprop-2-enoyl]-1H-quinolin-2-one;pyridazine-4-carbaldehyde?
3-acetyl-6-fluoro-4-phenyl-1H-quinolin-2-one;6-fluoro-4-phenyl-3-[(E)-3-pyridazin-4-ylprop-2-enoyl]-1H-quinolin-2-one;pyridazine-4-carbaldehyde has a molecular weight of 760.76 g/mol, XLogP of 7.85, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-fluoro-4-phenyl-1H-quinolin-2-one;6-fluoro-4-phenyl-3-[(E)-3-pyridazin-4-ylprop-2-enoyl]-1H-quinolin-2-one;pyridazine-4-carbaldehyde is sourced from PubChem (CID 158897873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).