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

C26H21FN3O4+ — CID 73451125

IUPACN-[(4-fluorophenyl)methyl]-2-[3-(4-methylphenyl)-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide
SMILESCc1ccc(N2C(=O)C3Oc4ccccc4C3=[N+](CC(=O)NCc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C26H20FN3O4/c1-16-6-12-19(13-7-16)30-25(32)24-23(20-4-2-3-5-21(20)34-24)29(26(30)33)15-22(31)28-14-17-8-10-18(27)11-9-17/h2-13,24H,14-15H2,1H3/p+1
InChIKeyVHKMKEPCEMPFSD-UHFFFAOYSA-O
MW458.47 g/mol
LogP3.18
Rot. Bonds5

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

N-[(4-fluorophenyl)methyl]-2-[3-(4-methylphenyl)-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide (PubChem CID 73451125) has the molecular formula C26H21FN3O4+ and a molecular weight of 458.47 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[3-(4-methylphenyl)-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[3-(4-methylphenyl)-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide
PubChem CID73451125
Molecular FormulaC26H21FN3O4+
Molecular Weight458.47 g/mol
Exact Mass458.15
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[3-(4-methylphenyl)-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide
SMILESCc1ccc(N2C(=O)C3Oc4ccccc4C3=[N+](CC(=O)NCc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C26H20FN3O4/c1-16-6-12-19(13-7-16)30-25(32)24-23(20-4-2-3-5-21(20)34-24)29(26(30)33)15-22(31)28-14-17-8-10-18(27)11-9-17/h2-13,24H,14-15H2,1H3/p+1
InChIKeyVHKMKEPCEMPFSD-UHFFFAOYSA-O
XLogP3.18
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 3674095
2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-N-[(4-methylphenyl)methyl]acetamide
CID 27119187
(2Z)-N-benzyl-2-cyano-2-[5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 6302500
2-(1,3-dioxoisoindol-2-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 874332
2-[(4-fluorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 3324372
2-(4-fluorophenyl)-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120617
1-[(3-methylphenyl)methyl]-3-propan-2-yl-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-2,4-dione
CID 78457710
N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-methyl-N-[(4-methylphenyl)methyl]benzamide
CID 23860826
3-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]propanamide
CID 8960643
N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)sulfanylpropanamide
CID 26796353
N-cyclopropyl-2-[(4-fluorophenyl)methylcarbamoylamino]-N-[(4-methylphenyl)methyl]acetamide
CID 33036704
4-fluoro-N-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]benzamide
CID 26850940

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[3-(4-methylphenyl)-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
The IUPAC name of 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) is N-[(4-fluorophenyl)methyl]-2-[3-(4-methylphenyl)-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[3-(4-methylphenyl)-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[3-(4-methylphenyl)-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide is Cc1ccc(N2C(=O)C3Oc4ccccc4C3=[N+](CC(=O)NCc3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[3-(4-methylphenyl)-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
The InChIKey is VHKMKEPCEMPFSD-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H20FN3O4/c1-16-6-12-19(13-7-16)30-25(32)24-23(20-4-2-3-5-21(20)34-24)29(26(30)33)15-22(31)28-14-17-8-10-18(27)11-9-17/h2-13,24H,14-15H2,1H3/p+1.
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[3-(4-methylphenyl)-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
N-[(4-fluorophenyl)methyl]-2-[3-(4-methylphenyl)-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide has a molecular weight of 458.47 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[3-(4-methylphenyl)-2,4-dioxo-4aH-[1]benzofuro[3,2-d]pyrimidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 73451125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).