N-(4-fluorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide

C26H21FN3O5+ — CID 73452847

IUPACN-(4-fluorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide
SMILESCOc1ccc(CN2C(=O)C3Oc4ccccc4C3=[N+](CC(=O)Nc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C26H20FN3O5/c1-34-19-12-6-16(7-13-19)14-30-25(32)24-23(20-4-2-3-5-21(20)35-24)29(26(30)33)15-22(31)28-18-10-8-17(27)9-11-18/h2-13,24H,14-15H2,1H3/p+1
InChIKeyMBAAAZDQZNUMQO-UHFFFAOYSA-O
MW474.47 g/mol
LogP3.20
Rot. Bonds6

About N-(4-fluorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide

N-(4-fluorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide (PubChem CID 73452847) has the molecular formula C26H21FN3O5+ and a molecular weight of 474.47 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide
PubChem CID73452847
Molecular FormulaC26H21FN3O5+
Molecular Weight474.47 g/mol
Exact Mass474.15
IUPAC NameN-(4-fluorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide
SMILESCOc1ccc(CN2C(=O)C3Oc4ccccc4C3=[N+](CC(=O)Nc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C26H20FN3O5/c1-34-19-12-6-16(7-13-19)14-30-25(32)24-23(20-4-2-3-5-21(20)35-24)29(26(30)33)15-22(31)28-18-10-8-17(27)9-11-18/h2-13,24H,14-15H2,1H3/p+1
InChIKeyMBAAAZDQZNUMQO-UHFFFAOYSA-O
XLogP3.20
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-chloro-2-fluorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide
CID 73452854
N-[(4-fluorophenyl)methyl]-2-[3-(4-methylphenyl)-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide
CID 73451125
N-(3,5-dimethoxyphenyl)-2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide
CID 75255378
N-(4-methoxyphenyl)-2-[(4R)-1-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 99871007
N-(4-bromophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-pyrido[3,2-d]pyrimidin-1-ium-1-yl]acetamide
CID 73451784
N-(4-fluorophenyl)-2-[(4S)-3-[(4-methoxyphenyl)methyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 1347932
2-[3-[(4-fluorophenyl)methyl]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 3750214
2-[3-[(4-fluorophenyl)methyl]-1-(4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]-N-phenylacetamide
CID 3371767
2-[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 9298853
1-cyclopropyl-1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)urea
CID 30938797
2-[(5S)-3-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide
CID 41242668
N-(3-acetamidophenyl)-2-[1-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 75356866

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide (CID 73452847) is N-(4-fluorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide is COc1ccc(CN2C(=O)C3Oc4ccccc4C3=[N+](CC(=O)Nc3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
The InChIKey is MBAAAZDQZNUMQO-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H20FN3O5/c1-34-19-12-6-16(7-13-19)14-30-25(32)24-23(20-4-2-3-5-21(20)35-24)29(26(30)33)15-22(31)28-18-10-8-17(27)9-11-18/h2-13,24H,14-15H2,1H3/p+1.
What are the key properties of N-(4-fluorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
N-(4-fluorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide has a molecular weight of 474.47 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 73452847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).