N-[4-(azepan-1-yl)phenyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide

C24H24N4O3 — CID 26817386

IUPACN-[4-(azepan-1-yl)phenyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
SMILESO=C(Cn1cnc2c(oc3ccccc32)c1=O)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C24H24N4O3/c29-21(26-17-9-11-18(12-10-17)27-13-5-1-2-6-14-27)15-28-16-25-22-19-7-3-4-8-20(19)31-23(22)24(28)30/h3-4,7-12,16H,1-2,5-6,13-15H2,(H,26,29)
InChIKeyPURJAFKEMPGYSB-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.16
Rot. Bonds4

About N-[4-(azepan-1-yl)phenyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide

N-[4-(azepan-1-yl)phenyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide (PubChem CID 26817386) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is N-[4-(azepan-1-yl)phenyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[4-(azepan-1-yl)phenyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
PubChem CID26817386
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC NameN-[4-(azepan-1-yl)phenyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
SMILESO=C(Cn1cnc2c(oc3ccccc32)c1=O)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C24H24N4O3/c29-21(26-17-9-11-18(12-10-17)27-13-5-1-2-6-14-27)15-28-16-25-22-19-7-3-4-8-20(19)31-23(22)24(28)30/h3-4,7-12,16H,1-2,5-6,13-15H2,(H,26,29)
InChIKeyPURJAFKEMPGYSB-UHFFFAOYSA-N
XLogP4.16
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)-N-[4-(phenylcarbamoylamino)phenyl]acetamide
CID 55527065
3-methyl-N-[4-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]phenyl]butanamide
CID 34597443
N-(2-chlorophenyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 7802162
N-naphthalen-1-yl-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 4808260
N-[2-(cycloheptylamino)ethyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 119620632
N-(2-bromophenyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 7802170
N-(5-chloro-2-pyridinyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 51250651
N-(2-cyclopentylsulfanylphenyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 32560053
N-(cyclohexylcarbamoyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 4808344
N-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 46439880
N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 43058477
N-cyclopentyl-2-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]benzamide
CID 28542618

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-yl)phenyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-[4-(azepan-1-yl)phenyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide (CID 26817386) is N-[4-(azepan-1-yl)phenyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-[4-(azepan-1-yl)phenyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-[4-(azepan-1-yl)phenyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide is O=C(Cn1cnc2c(oc3ccccc32)c1=O)Nc1ccc(N2CCCCCC2)cc1.
What is the InChIKey of N-[4-(azepan-1-yl)phenyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide?
The InChIKey is PURJAFKEMPGYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c29-21(26-17-9-11-18(12-10-17)27-13-5-1-2-6-14-27)15-28-16-25-22-19-7-3-4-8-20(19)31-23(22)24(28)30/h3-4,7-12,16H,1-2,5-6,13-15H2,(H,26,29).
What are the key properties of N-[4-(azepan-1-yl)phenyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide?
N-[4-(azepan-1-yl)phenyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide has a molecular weight of 416.48 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-yl)phenyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 26817386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).