N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide

C22H20FN3O3 — CID 36638707

IUPACN-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
SMILESCC(C)[C@H](NC(=O)Cn1cnc2c(oc3ccccc32)c1=O)c1ccc(F)cc1
InChIInChI=1S/C22H20FN3O3/c1-13(2)19(14-7-9-15(23)10-8-14)25-18(27)11-26-12-24-20-16-5-3-4-6-17(16)29-21(20)22(26)28/h3-10,12-13,19H,11H2,1-2H3,(H,25,27)/t19-/m0/s1
InChIKeyAIJPUJXEMBAMDK-IBGZPJMESA-N
MW393.42 g/mol
LogP3.80
Rot. Bonds5

About N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide

N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide (PubChem CID 36638707) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
PubChem CID36638707
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC NameN-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
SMILESCC(C)[C@H](NC(=O)Cn1cnc2c(oc3ccccc32)c1=O)c1ccc(F)cc1
InChIInChI=1S/C22H20FN3O3/c1-13(2)19(14-7-9-15(23)10-8-14)25-18(27)11-26-12-24-20-16-5-3-4-6-17(16)29-21(20)22(26)28/h3-10,12-13,19H,11H2,1-2H3,(H,25,27)/t19-/m0/s1
InChIKeyAIJPUJXEMBAMDK-IBGZPJMESA-N
XLogP3.80
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-fluorophenyl)-2-methylpropyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 51214138
N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 46530507
N-[1-(4-methoxyphenyl)-2-methylpropyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 55395238
N-(3-methyl-1-phenylbutyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 46568394
N-(6-methylheptan-2-yl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 51200315
2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)-N-(propan-2-ylcarbamoyl)acetamide
CID 4808372
3-[2-(4-fluorophenyl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 95332682
N-naphthalen-1-yl-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 4808260
3-methyl-N-[4-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]phenyl]butanamide
CID 34597443
methyl 3-(4-chlorophenyl)-3-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]propanoate
CID 55436063
N-(2-hydroxy-2,3-dimethylbutyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 111486425
N-[2-(ethylamino)ethyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 119507744

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide (CID 36638707) is N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide is CC(C)[C@H](NC(=O)Cn1cnc2c(oc3ccccc32)c1=O)c1ccc(F)cc1.
What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide?
The InChIKey is AIJPUJXEMBAMDK-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20FN3O3/c1-13(2)19(14-7-9-15(23)10-8-14)25-18(27)11-26-12-24-20-16-5-3-4-6-17(16)29-21(20)22(26)28/h3-10,12-13,19H,11H2,1-2H3,(H,25,27)/t19-/m0/s1.
What are the key properties of N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide?
N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide has a molecular weight of 393.42 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 36638707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).