2-[(3-fluorophenyl)methyl]-6-heptanoyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C21H26FN3O2 — CID 135816617

IUPAC2-[(3-fluorophenyl)methyl]-6-heptanoyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCCCCCC(=O)N1CCc2nc(Cc3cccc(F)c3)[nH]c(=O)c2C1
InChIInChI=1S/C21H26FN3O2/c1-2-3-4-5-9-20(26)25-11-10-18-17(14-25)21(27)24-19(23-18)13-15-7-6-8-16(22)12-15/h6-8,12H,2-5,9-11,13-14H2,1H3,(H,23,24,27)
InChIKeyBOQSILXAPULHEX-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.35
Rot. Bonds7

About 2-[(3-fluorophenyl)methyl]-6-heptanoyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-[(3-fluorophenyl)methyl]-6-heptanoyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135816617) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-6-heptanoyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-6-heptanoyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135816617
Molecular FormulaC21H26FN3O2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC Name2-[(3-fluorophenyl)methyl]-6-heptanoyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCCCCCC(=O)N1CCc2nc(Cc3cccc(F)c3)[nH]c(=O)c2C1
InChIInChI=1S/C21H26FN3O2/c1-2-3-4-5-9-20(26)25-11-10-18-17(14-25)21(27)24-19(23-18)13-15-7-6-8-16(22)12-15/h6-8,12H,2-5,9-11,13-14H2,1H3,(H,23,24,27)
InChIKeyBOQSILXAPULHEX-UHFFFAOYSA-N
XLogP3.35
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-butanoyl-2-[(3-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135772124
6-butylsulfonyl-2-[(3-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135575578
2-benzyl-6-(3-phenylpropanoyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135490052
N-butyl-4-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide
CID 135460166
2-[(3-fluorophenyl)methyl]-6-[(2R)-2-hydroxy-3-methylbutyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135816603
6-(4-methylbenzoyl)-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135482009
2-(2-fluorophenyl)-6-pentanoyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135622532
6-(2-fluorobenzoyl)-2-[(3-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135622498
1-[2-[(3-methylphenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]heptan-1-one
CID 42785841
ethyl 2-[[2-[(3-methoxyphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carbonyl]amino]acetate
CID 135543299
6-(4-tert-butylbenzoyl)-2-[(4-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135816620
N-(3,4-dimethylphenyl)-2-[(3-methylphenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxamide
CID 135622631

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-6-heptanoyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-6-heptanoyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135816617) is 2-[(3-fluorophenyl)methyl]-6-heptanoyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-6-heptanoyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-6-heptanoyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCCCCCC(=O)N1CCc2nc(Cc3cccc(F)c3)[nH]c(=O)c2C1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-6-heptanoyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is BOQSILXAPULHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2/c1-2-3-4-5-9-20(26)25-11-10-18-17(14-25)21(27)24-19(23-18)13-15-7-6-8-16(22)12-15/h6-8,12H,2-5,9-11,13-14H2,1H3,(H,23,24,27).
What are the key properties of 2-[(3-fluorophenyl)methyl]-6-heptanoyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-[(3-fluorophenyl)methyl]-6-heptanoyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 371.46 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-6-heptanoyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135816617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).