4-[(E)-5-(2-benzylquinazolin-6-yl)pent-4-enoyl]-2-[(3,4-difluorophenyl)methyl]pyridazin-3-one

C31H24F2N4O2 — CID 58567480

IUPAC4-[(E)-5-(2-benzylquinazolin-6-yl)pent-4-enoyl]-2-[(3,4-difluorophenyl)methyl]pyridazin-3-one
SMILESO=C(CC/C=C/c1ccc2nc(Cc3ccccc3)ncc2c1)c1ccnn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C31H24F2N4O2/c32-26-12-10-23(17-27(26)33)20-37-31(39)25(14-15-35-37)29(38)9-5-4-8-22-11-13-28-24(16-22)19-34-30(36-28)18-21-6-2-1-3-7-21/h1-4,6-8,10-17,19H,5,9,18,20H2/b8-4+
InChIKeySSIQPGVBMYQWAS-XBXARRHUSA-N
MW522.56 g/mol
LogP5.78
Rot. Bonds9

About 4-[(E)-5-(2-benzylquinazolin-6-yl)pent-4-enoyl]-2-[(3,4-difluorophenyl)methyl]pyridazin-3-one

4-[(E)-5-(2-benzylquinazolin-6-yl)pent-4-enoyl]-2-[(3,4-difluorophenyl)methyl]pyridazin-3-one (PubChem CID 58567480) has the molecular formula C31H24F2N4O2 and a molecular weight of 522.56 g/mol. Its IUPAC name is 4-[(E)-5-(2-benzylquinazolin-6-yl)pent-4-enoyl]-2-[(3,4-difluorophenyl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name4-[(E)-5-(2-benzylquinazolin-6-yl)pent-4-enoyl]-2-[(3,4-difluorophenyl)methyl]pyridazin-3-one
PubChem CID58567480
Molecular FormulaC31H24F2N4O2
Molecular Weight522.56 g/mol
Exact Mass522.19
IUPAC Name4-[(E)-5-(2-benzylquinazolin-6-yl)pent-4-enoyl]-2-[(3,4-difluorophenyl)methyl]pyridazin-3-one
SMILESO=C(CC/C=C/c1ccc2nc(Cc3ccccc3)ncc2c1)c1ccnn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C31H24F2N4O2/c32-26-12-10-23(17-27(26)33)20-37-31(39)25(14-15-35-37)29(38)9-5-4-8-22-11-13-28-24(16-22)19-34-30(36-28)18-21-6-2-1-3-7-21/h1-4,6-8,10-17,19H,5,9,18,20H2/b8-4+
InChIKeySSIQPGVBMYQWAS-XBXARRHUSA-N
XLogP5.78
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.56
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[(E)-5-(2-benzylquinazolin-6-yl)pent-4-enoyl]-2-[(3,4-difluorophenyl)methyl]pyridazin-3-one with MolForge

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Related Compounds

Aminoquinazoline amide, 35
CID 25138148
3-(2-aminoquinazolin-6-yl)-4-methyl-1-(3-(trifluoromethyl)phenyl)pyridin-2(1H)-one
CID 24812719
3-(2-aminoquinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)-benzamide
CID 11538753
3-(2-(methylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)-phenyl)benzamide
CID 11711497
5-(2-aminoquinazolin-6-yl)-2-fluoro-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086109
3-(2-aminoquinazolin-6-yl)-2-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086112
3-(2-aminoquinazolin-6-yl)-1-(4-fluoro-3-methylphenyl)-4-methylpyridin-2(1H)-one
CID 24879243
3-(2-aminoquinazolin-6-yl)-4-methyl-1-phenylpyridin-2(1H)-one
CID 24879306
3-(2-aminoquinazolin-6-yl)-1-(4-tert-butylphenyl)-4-methylpyridin-2(1H)-one
CID 24879307
3-(2-aminoquinazolin-6-yl)-4-methyl-1-(4-(trifluoromethyl)phenyl)pyridin-2(1H)-one
CID 24879308
3-(2-aminoquinazolin-6-yl)-1-(3-fluoro-4-methylphenyl)-4-methylpyridin-2(1H)-one
CID 24879311
1-(4-acetylphenyl)-3-(2-aminoquinazolin-6-yl)-4-methylpyridin-2(1H)-one
CID 24879366

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-5-(2-benzylquinazolin-6-yl)pent-4-enoyl]-2-[(3,4-difluorophenyl)methyl]pyridazin-3-one?
The IUPAC name of 4-[(E)-5-(2-benzylquinazolin-6-yl)pent-4-enoyl]-2-[(3,4-difluorophenyl)methyl]pyridazin-3-one (CID 58567480) is 4-[(E)-5-(2-benzylquinazolin-6-yl)pent-4-enoyl]-2-[(3,4-difluorophenyl)methyl]pyridazin-3-one.
What is the SMILES notation for 4-[(E)-5-(2-benzylquinazolin-6-yl)pent-4-enoyl]-2-[(3,4-difluorophenyl)methyl]pyridazin-3-one?
The canonical SMILES for 4-[(E)-5-(2-benzylquinazolin-6-yl)pent-4-enoyl]-2-[(3,4-difluorophenyl)methyl]pyridazin-3-one is O=C(CC/C=C/c1ccc2nc(Cc3ccccc3)ncc2c1)c1ccnn(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of 4-[(E)-5-(2-benzylquinazolin-6-yl)pent-4-enoyl]-2-[(3,4-difluorophenyl)methyl]pyridazin-3-one?
The InChIKey is SSIQPGVBMYQWAS-XBXARRHUSA-N. The full InChI is InChI=1S/C31H24F2N4O2/c32-26-12-10-23(17-27(26)33)20-37-31(39)25(14-15-35-37)29(38)9-5-4-8-22-11-13-28-24(16-22)19-34-30(36-28)18-21-6-2-1-3-7-21/h1-4,6-8,10-17,19H,5,9,18,20H2/b8-4+.
What are the key properties of 4-[(E)-5-(2-benzylquinazolin-6-yl)pent-4-enoyl]-2-[(3,4-difluorophenyl)methyl]pyridazin-3-one?
4-[(E)-5-(2-benzylquinazolin-6-yl)pent-4-enoyl]-2-[(3,4-difluorophenyl)methyl]pyridazin-3-one has a molecular weight of 522.56 g/mol, XLogP of 5.78, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-5-(2-benzylquinazolin-6-yl)pent-4-enoyl]-2-[(3,4-difluorophenyl)methyl]pyridazin-3-one is sourced from PubChem (CID 58567480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).