1-[2-(azepan-1-yl)-2-oxoethyl]-3-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidine-2,4-dione

C24H22FN3O4 — CID 16798895

IUPAC1-[2-(azepan-1-yl)-2-oxoethyl]-3-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidine-2,4-dione
SMILESO=C(Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2oc3ccccc3c21)N1CCCCCC1
InChIInChI=1S/C24H22FN3O4/c25-16-9-11-17(12-10-16)28-23(30)22-21(18-7-3-4-8-19(18)32-22)27(24(28)31)15-20(29)26-13-5-1-2-6-14-26/h3-4,7-12H,1-2,5-6,13-15H2
InChIKeyMRXCJOMFEFNOSW-UHFFFAOYSA-N
MW435.46 g/mol
LogP3.44
Rot. Bonds3

About 1-[2-(azepan-1-yl)-2-oxoethyl]-3-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidine-2,4-dione

1-[2-(azepan-1-yl)-2-oxoethyl]-3-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidine-2,4-dione (PubChem CID 16798895) has the molecular formula C24H22FN3O4 and a molecular weight of 435.46 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)-2-oxoethyl]-3-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)-2-oxoethyl]-3-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidine-2,4-dione
PubChem CID16798895
Molecular FormulaC24H22FN3O4
Molecular Weight435.46 g/mol
Exact Mass435.16
IUPAC Name1-[2-(azepan-1-yl)-2-oxoethyl]-3-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidine-2,4-dione
SMILESO=C(Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2oc3ccccc3c21)N1CCCCCC1
InChIInChI=1S/C24H22FN3O4/c25-16-9-11-17(12-10-16)28-23(30)22-21(18-7-3-4-8-19(18)32-22)27(24(28)31)15-20(29)26-13-5-1-2-6-14-26/h3-4,7-12H,1-2,5-6,13-15H2
InChIKeyMRXCJOMFEFNOSW-UHFFFAOYSA-N
XLogP3.44
TPSA77.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(azepan-1-yl)-2-oxoethyl]-3-phenyl-[1]benzofuro[3,2-d]pyrimidine-2,4-dione
CID 7207914
N-(4-acetylphenyl)-2-[3-(4-fluorophenyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]acetamide
CID 18563331
2-[2,4-dioxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-[1]benzofuro[3,2-d]pyrimidin-3-yl]-N-propan-2-ylacetamide
CID 53338012
2-[3-(4-fluorophenyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(3-methylphenyl)acetamide
CID 18563318
ethyl 2-[[2-[3-(4-methylphenyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]acetyl]amino]acetate
CID 18563313
N-(5-methyl-1,2-oxazol-3-yl)-2-[3-(4-methylphenyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]acetamide
CID 16798892
3-[(4-fluorophenyl)methyl]-1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]quinazoline-2,4-dione
CID 46861002
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-(2-phenylethyl)-[1]benzofuro[3,2-d]pyrimidine-2,4-dione
CID 53334673
3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5-(piperidine-1-carbonyl)-1,3-benzoxazol-2-one
CID 46329741
1-(4-fluorophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 1088450
3-[2-(azocan-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 51145503
4-[1-[2-(azepan-1-yl)-2-oxoethyl]benzimidazol-2-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 17004648

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)-2-oxoethyl]-3-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[2-(azepan-1-yl)-2-oxoethyl]-3-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidine-2,4-dione (CID 16798895) is 1-[2-(azepan-1-yl)-2-oxoethyl]-3-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-(azepan-1-yl)-2-oxoethyl]-3-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[2-(azepan-1-yl)-2-oxoethyl]-3-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidine-2,4-dione is O=C(Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2oc3ccccc3c21)N1CCCCCC1.
What is the InChIKey of 1-[2-(azepan-1-yl)-2-oxoethyl]-3-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidine-2,4-dione?
The InChIKey is MRXCJOMFEFNOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O4/c25-16-9-11-17(12-10-16)28-23(30)22-21(18-7-3-4-8-19(18)32-22)27(24(28)31)15-20(29)26-13-5-1-2-6-14-26/h3-4,7-12H,1-2,5-6,13-15H2.
What are the key properties of 1-[2-(azepan-1-yl)-2-oxoethyl]-3-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidine-2,4-dione?
1-[2-(azepan-1-yl)-2-oxoethyl]-3-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidine-2,4-dione has a molecular weight of 435.46 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)-2-oxoethyl]-3-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 16798895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).