[5-[[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate

C21H26FN3O4 — CID 5092270

IUPAC[5-[[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
SMILESCC(=O)OCc1ccc(CN2CCCN(CC(=O)Nc3ccc(F)cc3)CC2)o1
InChIInChI=1S/C21H26FN3O4/c1-16(26)28-15-20-8-7-19(29-20)13-24-9-2-10-25(12-11-24)14-21(27)23-18-5-3-17(22)4-6-18/h3-8H,2,9-15H2,1H3,(H,23,27)
InChIKeyZXMPGZBFZSQBKD-UHFFFAOYSA-N
MW403.45 g/mol
LogP2.63
Rot. Bonds7

About [5-[[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate

[5-[[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate (PubChem CID 5092270) has the molecular formula C21H26FN3O4 and a molecular weight of 403.45 g/mol. Its IUPAC name is [5-[[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-[[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
PubChem CID5092270
Molecular FormulaC21H26FN3O4
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Name[5-[[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
SMILESCC(=O)OCc1ccc(CN2CCCN(CC(=O)Nc3ccc(F)cc3)CC2)o1
InChIInChI=1S/C21H26FN3O4/c1-16(26)28-15-20-8-7-19(29-20)13-24-9-2-10-25(12-11-24)14-21(27)23-18-5-3-17(22)4-6-18/h3-8H,2,9-15H2,1H3,(H,23,27)
InChIKeyZXMPGZBFZSQBKD-UHFFFAOYSA-N
XLogP2.63
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [5-[[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate with MolForge

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Related Compounds

N-(4-ethylphenyl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 22195926
2-(4-benzylpiperazin-1-yl)-N-(4-fluorophenyl)acetamide
CID 847262
N-(4-fluorophenyl)-2-[4-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 8719254
ethyl 4-[[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate
CID 22195938
[5-[[4-(3-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 5170898
[5-[[4-(3-bromo-2-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 23826724
2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 163368401
N-(4-fluorophenyl)-2-[4-[5-(phenoxymethyl)furan-2-carbonyl]piperazin-1-yl]acetamide
CID 17439081
N-(4-fluorophenyl)-2-[4-(morpholine-4-carbonyl)piperazin-1-yl]acetamide
CID 1091485
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 991070
5-[[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 55537093
2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 22195587

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate?
The IUPAC name of [5-[[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate (CID 5092270) is [5-[[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate.
What is the SMILES notation for [5-[[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate?
The canonical SMILES for [5-[[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate is CC(=O)OCc1ccc(CN2CCCN(CC(=O)Nc3ccc(F)cc3)CC2)o1.
What is the InChIKey of [5-[[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate?
The InChIKey is ZXMPGZBFZSQBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O4/c1-16(26)28-15-20-8-7-19(29-20)13-24-9-2-10-25(12-11-24)14-21(27)23-18-5-3-17(22)4-6-18/h3-8H,2,9-15H2,1H3,(H,23,27).
What are the key properties of [5-[[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate?
[5-[[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate has a molecular weight of 403.45 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate is sourced from PubChem (CID 5092270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).