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

C31H22F2N4O2 — CID 58567485

IUPAC4-[5-(2-benzylquinazolin-6-yl)pent-4-ynoyl]-2-[(3,4-difluorophenyl)methyl]pyridazin-3-one
SMILESO=C(CCC#Cc1ccc2nc(Cc3ccccc3)ncc2c1)c1ccnn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C31H22F2N4O2/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/h1-3,6-7,10-17,19H,5,9,18,20H2
InChIKeyUYWVZJJWNDALRL-UHFFFAOYSA-N
MW520.54 g/mol
LogP5.12
Rot. Bonds7

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

4-[5-(2-benzylquinazolin-6-yl)pent-4-ynoyl]-2-[(3,4-difluorophenyl)methyl]pyridazin-3-one (PubChem CID 58567485) has the molecular formula C31H22F2N4O2 and a molecular weight of 520.54 g/mol. Its IUPAC name is 4-[5-(2-benzylquinazolin-6-yl)pent-4-ynoyl]-2-[(3,4-difluorophenyl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name4-[5-(2-benzylquinazolin-6-yl)pent-4-ynoyl]-2-[(3,4-difluorophenyl)methyl]pyridazin-3-one
PubChem CID58567485
Molecular FormulaC31H22F2N4O2
Molecular Weight520.54 g/mol
Exact Mass520.17
IUPAC Name4-[5-(2-benzylquinazolin-6-yl)pent-4-ynoyl]-2-[(3,4-difluorophenyl)methyl]pyridazin-3-one
SMILESO=C(CCC#Cc1ccc2nc(Cc3ccccc3)ncc2c1)c1ccnn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C31H22F2N4O2/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/h1-3,6-7,10-17,19H,5,9,18,20H2
InChIKeyUYWVZJJWNDALRL-UHFFFAOYSA-N
XLogP5.12
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.54
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 4-[[6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]quinazolin-2-yl]methyl]benzoate
CID 58567642
2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[4-[5-(dimethylamino)pentanoyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one
CID 58567496
2-[(3,4-difluorophenyl)methyl]-4-[5-[2-[[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethylpyrazol-3-one
CID 58567535
4-[5-[2-[[4-[(dimethylamino)methyl]phenyl]methyl]quinazolin-6-yl]pent-4-ynoyl]-1,5-dimethyl-2-(thiophen-2-ylmethyl)pyrazol-3-one
CID 58567707
5-[5-[8-(2-aminoethoxy)-2-[(4-morpholin-4-ylphenyl)methyl]quinazolin-6-yl]pent-4-ynoyl]-3-[(3,4-difluorophenyl)methyl]pyrimidin-4-one
CID 58567518
N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxamide
CID 44621953
methyl 2-[(3,4-difluorophenyl)methyl]-3-oxopyridazine-4-carboxylate
CID 70929032
2-benzyl-3-oxopyridazine-4-carboxylic acid
CID 97181365
3-[(E)-5-(2-benzylquinazolin-6-yl)pent-4-enoyl]-1-(pyridin-3-ylmethyl)pyridin-2-one
CID 58499196
6-[5-[1-[(3,4-difluorophenyl)methyl]-2,3-dimethyl-5-oxopyrazol-4-yl]-5-oxopent-1-ynyl]-5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 58567780
3-[(3,4-difluorophenyl)methyl]-5-[5-[3-[4-[(dimethylamino)methyl]phenyl]-1H-indazol-6-yl]pent-4-ynoyl]pyrimidin-4-one
CID 58567636
1-[(3,4-difluorophenyl)methyl]-6-oxo-N-[3-(4-phenylquinazolin-6-yl)prop-2-ynyl]pyrimidine-5-carboxamide
CID 67476350

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-benzylquinazolin-6-yl)pent-4-ynoyl]-2-[(3,4-difluorophenyl)methyl]pyridazin-3-one?
The IUPAC name of 4-[5-(2-benzylquinazolin-6-yl)pent-4-ynoyl]-2-[(3,4-difluorophenyl)methyl]pyridazin-3-one (CID 58567485) is 4-[5-(2-benzylquinazolin-6-yl)pent-4-ynoyl]-2-[(3,4-difluorophenyl)methyl]pyridazin-3-one.
What is the SMILES notation for 4-[5-(2-benzylquinazolin-6-yl)pent-4-ynoyl]-2-[(3,4-difluorophenyl)methyl]pyridazin-3-one?
The canonical SMILES for 4-[5-(2-benzylquinazolin-6-yl)pent-4-ynoyl]-2-[(3,4-difluorophenyl)methyl]pyridazin-3-one is O=C(CCC#Cc1ccc2nc(Cc3ccccc3)ncc2c1)c1ccnn(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of 4-[5-(2-benzylquinazolin-6-yl)pent-4-ynoyl]-2-[(3,4-difluorophenyl)methyl]pyridazin-3-one?
The InChIKey is UYWVZJJWNDALRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F2N4O2/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/h1-3,6-7,10-17,19H,5,9,18,20H2.
What are the key properties of 4-[5-(2-benzylquinazolin-6-yl)pent-4-ynoyl]-2-[(3,4-difluorophenyl)methyl]pyridazin-3-one?
4-[5-(2-benzylquinazolin-6-yl)pent-4-ynoyl]-2-[(3,4-difluorophenyl)methyl]pyridazin-3-one has a molecular weight of 520.54 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-benzylquinazolin-6-yl)pent-4-ynoyl]-2-[(3,4-difluorophenyl)methyl]pyridazin-3-one is sourced from PubChem (CID 58567485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).