5-[2-[2-(4-ethynyl-3-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one

C26H22FN3O2 — CID 122627237

IUPAC5-[2-[2-(4-ethynyl-3-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESC#Cc1ccc(-c2ncc3c(n2)CCN(CCc2ccc4c(c2C)COC4=O)C3)cc1F
InChIInChI=1S/C26H22FN3O2/c1-3-17-4-5-19(12-23(17)27)25-28-13-20-14-30(11-9-24(20)29-25)10-8-18-6-7-21-22(16(18)2)15-32-26(21)31/h1,4-7,12-13H,8-11,14-15H2,2H3
InChIKeyJPMIDFXCCIVOKF-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.84
Rot. Bonds4

About 5-[2-[2-(4-ethynyl-3-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one

5-[2-[2-(4-ethynyl-3-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 122627237) has the molecular formula C26H22FN3O2 and a molecular weight of 427.48 g/mol. Its IUPAC name is 5-[2-[2-(4-ethynyl-3-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[2-[2-(4-ethynyl-3-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID122627237
Molecular FormulaC26H22FN3O2
Molecular Weight427.48 g/mol
Exact Mass427.17
IUPAC Name5-[2-[2-(4-ethynyl-3-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESC#Cc1ccc(-c2ncc3c(n2)CCN(CCc2ccc4c(c2C)COC4=O)C3)cc1F
InChIInChI=1S/C26H22FN3O2/c1-3-17-4-5-19(12-23(17)27)25-28-13-20-14-30(11-9-24(20)29-25)10-8-18-6-7-21-22(16(18)2)15-32-26(21)31/h1,4-7,12-13H,8-11,14-15H2,2H3
InChIKeyJPMIDFXCCIVOKF-UHFFFAOYSA-N
XLogP3.84
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[2-[2-(4-ethynyl-3-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(4-ethynyl-3-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[2-[2-(4-ethynyl-3-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one (CID 122627237) is 5-[2-[2-(4-ethynyl-3-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[2-[2-(4-ethynyl-3-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[2-[2-(4-ethynyl-3-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is C#Cc1ccc(-c2ncc3c(n2)CCN(CCc2ccc4c(c2C)COC4=O)C3)cc1F.
What is the InChIKey of 5-[2-[2-(4-ethynyl-3-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is JPMIDFXCCIVOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O2/c1-3-17-4-5-19(12-23(17)27)25-28-13-20-14-30(11-9-24(20)29-25)10-8-18-6-7-21-22(16(18)2)15-32-26(21)31/h1,4-7,12-13H,8-11,14-15H2,2H3.
What are the key properties of 5-[2-[2-(4-ethynyl-3-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one?
5-[2-[2-(4-ethynyl-3-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 427.48 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(4-ethynyl-3-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 122627237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).