[5-[[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate

C25H36N2O4 — CID 3853223

IUPAC[5-[[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
SMILESCC(=O)OCc1ccc(CN2CCCN(C(=O)CC34CC5CC(CC(C5)C3)C4)CC2)o1
InChIInChI=1S/C25H36N2O4/c1-18(28)30-17-23-4-3-22(31-23)16-26-5-2-6-27(8-7-26)24(29)15-25-12-19-9-20(13-25)11-21(10-19)14-25/h3-4,19-21H,2,5-17H2,1H3
InChIKeySYQNJKHFCCGKLJ-UHFFFAOYSA-N
MW428.57 g/mol
LogP3.98
Rot. Bonds6

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

[5-[[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate (PubChem CID 3853223) has the molecular formula C25H36N2O4 and a molecular weight of 428.57 g/mol. Its IUPAC name is [5-[[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-[[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
PubChem CID3853223
Molecular FormulaC25H36N2O4
Molecular Weight428.57 g/mol
Exact Mass428.27
IUPAC Name[5-[[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
SMILESCC(=O)OCc1ccc(CN2CCCN(C(=O)CC34CC5CC(CC(C5)C3)C4)CC2)o1
InChIInChI=1S/C25H36N2O4/c1-18(28)30-17-23-4-3-22(31-23)16-26-5-2-6-27(8-7-26)24(29)15-25-12-19-9-20(13-25)11-21(10-19)14-25/h3-4,19-21H,2,5-17H2,1H3
InChIKeySYQNJKHFCCGKLJ-UHFFFAOYSA-N
XLogP3.98
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

[5-[[4-(3-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 5170898
[5-[[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 74227633
[5-[[4-[2-(3-methyl-1-benzothiophen-2-yl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 3449142
[5-[[4-(3-bromo-2-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 23826724
[5-[[4-[2-(2,3-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 23819923
1-[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108545396
[5-[[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 5092270
[1-[[5-(methoxymethyl)furan-2-yl]methyl]-4-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]methyl acetate
CID 155997624
4-[[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]methyl]-6-methoxychromen-2-one
CID 46262763
3-[4-[2-(1-adamantyl)acetyl]-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
CID 108545366
2-(1-adamantyl)-1-[4-(2-aminoethyl)piperazin-1-yl]ethanone
CID 127110191
[5-[[4-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 3848621

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate?
The IUPAC name of [5-[[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate (CID 3853223) is [5-[[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate.
What is the SMILES notation for [5-[[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate?
The canonical SMILES for [5-[[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate is CC(=O)OCc1ccc(CN2CCCN(C(=O)CC34CC5CC(CC(C5)C3)C4)CC2)o1.
What is the InChIKey of [5-[[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate?
The InChIKey is SYQNJKHFCCGKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O4/c1-18(28)30-17-23-4-3-22(31-23)16-26-5-2-6-27(8-7-26)24(29)15-25-12-19-9-20(13-25)11-21(10-19)14-25/h3-4,19-21H,2,5-17H2,1H3.
What are the key properties of [5-[[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate?
[5-[[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate has a molecular weight of 428.57 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate is sourced from PubChem (CID 3853223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).