3-fluoro-4-[6-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzonitrile

C25H21FN4O3 — CID 118189049

IUPAC3-fluoro-4-[6-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzonitrile
SMILESCc1c(C(O)CN2CCc3nc(-c4ccc(C#N)cc4F)ncc3C2)ccc2c1COC2=O
InChIInChI=1S/C25H21FN4O3/c1-14-17(4-5-18-20(14)13-33-25(18)32)23(31)12-30-7-6-22-16(11-30)10-28-24(29-22)19-3-2-15(9-27)8-21(19)26/h2-5,8,10,23,31H,6-7,11-13H2,1H3
InChIKeyKFYMNCSIHSKAHV-UHFFFAOYSA-N
MW444.47 g/mol
LogP3.22
Rot. Bonds4

About 3-fluoro-4-[6-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzonitrile

3-fluoro-4-[6-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzonitrile (PubChem CID 118189049) has the molecular formula C25H21FN4O3 and a molecular weight of 444.47 g/mol. Its IUPAC name is 3-fluoro-4-[6-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[6-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzonitrile
PubChem CID118189049
Molecular FormulaC25H21FN4O3
Molecular Weight444.47 g/mol
Exact Mass444.16
IUPAC Name3-fluoro-4-[6-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzonitrile
SMILESCc1c(C(O)CN2CCc3nc(-c4ccc(C#N)cc4F)ncc3C2)ccc2c1COC2=O
InChIInChI=1S/C25H21FN4O3/c1-14-17(4-5-18-20(14)13-33-25(18)32)23(31)12-30-7-6-22-16(11-30)10-28-24(29-22)19-3-2-15(9-27)8-21(19)26/h2-5,8,10,23,31H,6-7,11-13H2,1H3
InChIKeyKFYMNCSIHSKAHV-UHFFFAOYSA-N
XLogP3.22
TPSA99.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[6-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[6-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzonitrile (CID 118189049) is 3-fluoro-4-[6-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[6-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[6-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzonitrile is Cc1c(C(O)CN2CCc3nc(-c4ccc(C#N)cc4F)ncc3C2)ccc2c1COC2=O.
What is the InChIKey of 3-fluoro-4-[6-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzonitrile?
The InChIKey is KFYMNCSIHSKAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3/c1-14-17(4-5-18-20(14)13-33-25(18)32)23(31)12-30-7-6-22-16(11-30)10-28-24(29-22)19-3-2-15(9-27)8-21(19)26/h2-5,8,10,23,31H,6-7,11-13H2,1H3.
What are the key properties of 3-fluoro-4-[6-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzonitrile?
3-fluoro-4-[6-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzonitrile has a molecular weight of 444.47 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[6-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 118189049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).