methyl 4-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate

C15H20N2O5 — CID 110797620

IUPACmethyl 4-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C15H20N2O5/c1-21-14(19)6-5-13(18)16-7-3-8-17(10-9-16)15(20)12-4-2-11-22-12/h2,4,11H,3,5-10H2,1H3
InChIKeyGKFROQSYKOLBHT-UHFFFAOYSA-N
MW308.33 g/mol
LogP0.91
Rot. Bonds4

About methyl 4-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate

methyl 4-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate (PubChem CID 110797620) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is methyl 4-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate
PubChem CID110797620
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Namemethyl 4-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C15H20N2O5/c1-21-14(19)6-5-13(18)16-7-3-8-17(10-9-16)15(20)12-4-2-11-22-12/h2,4,11H,3,5-10H2,1H3
InChIKeyGKFROQSYKOLBHT-UHFFFAOYSA-N
XLogP0.91
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate with MolForge

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Related Compounds

1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796632
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108544711
tert-butyl N-[3-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543198
methyl 4-[[1-(furan-2-carbonyl)piperidin-4-yl]amino]-4-oxobutanoate
CID 110820105
3-(azepan-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 109030070
tert-butyl N-[2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543095
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one
CID 72868067
azepan-1-yl(furan-2-yl)methanone
CID 5200992
3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxo-N-propan-2-ylpropanamide
CID 108940840
1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-(2-methylphenyl)butane-1,4-dione
CID 110414523
3-(cyclopentylamino)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 109013650
2-[4-(furan-2-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 1452094

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate (CID 110797620) is methyl 4-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCCN(C(=O)c2ccco2)CC1.
What is the InChIKey of methyl 4-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate?
The InChIKey is GKFROQSYKOLBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-21-14(19)6-5-13(18)16-7-3-8-17(10-9-16)15(20)12-4-2-11-22-12/h2,4,11H,3,5-10H2,1H3.
What are the key properties of methyl 4-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate?
methyl 4-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate has a molecular weight of 308.33 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate is sourced from PubChem (CID 110797620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).