2-[4-[5-(methoxymethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone

C18H27N3O4 — CID 78858877

IUPAC2-[4-[5-(methoxymethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCOCc1ccc(C(=O)N2CCCN(CC(=O)N3CCCC3)CC2)o1
InChIInChI=1S/C18H27N3O4/c1-24-14-15-5-6-16(25-15)18(23)21-10-4-7-19(11-12-21)13-17(22)20-8-2-3-9-20/h5-6H,2-4,7-14H2,1H3
InChIKeyYUBKWSOVKAIRCX-UHFFFAOYSA-N
MW349.43 g/mol
LogP1.20
Rot. Bonds5

About 2-[4-[5-(methoxymethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-[5-(methoxymethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 78858877) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-[4-[5-(methoxymethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[5-(methoxymethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID78858877
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name2-[4-[5-(methoxymethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
SMILESCOCc1ccc(C(=O)N2CCCN(CC(=O)N3CCCC3)CC2)o1
InChIInChI=1S/C18H27N3O4/c1-24-14-15-5-6-16(25-15)18(23)21-10-4-7-19(11-12-21)13-17(22)20-8-2-3-9-20/h5-6H,2-4,7-14H2,1H3
InChIKeyYUBKWSOVKAIRCX-UHFFFAOYSA-N
XLogP1.20
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-[5-(methoxymethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

1-[4-[5-(methoxymethyl)furan-2-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 78852997
ethyl 4-[5-(methoxymethyl)furan-2-carbonyl]piperazine-1-carboxylate
CID 78833666
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[5-(methoxymethyl)furan-2-yl]methanone
CID 78829498
1-[[5-[4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carbonyl]furan-2-yl]methyl]pyridin-2-one
CID 134024817
1-(azepan-1-yl)-2-[4-[5-(4-fluorophenyl)furan-2-carbonyl]piperazin-1-yl]ethanone
CID 35610778
2-[4-[5-(2-fluorophenyl)furan-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 39959005
[5-(methoxymethyl)furan-2-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119488456
[5-(methoxymethyl)furan-2-yl]-[4-(thian-4-yl)piperazin-1-yl]methanone
CID 72871979
[5-[(2-methoxyphenoxy)methyl]furan-2-yl]-piperidin-1-ylmethanone
CID 1084341
[5-(methoxymethyl)furan-2-yl]-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 78882361
N-[[2-(methoxymethyl)phenyl]methyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]acetamide
CID 112841290
2-[4-(furan-2-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 1452094

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(methoxymethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[5-(methoxymethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone (CID 78858877) is 2-[4-[5-(methoxymethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[5-(methoxymethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[5-(methoxymethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone is COCc1ccc(C(=O)N2CCCN(CC(=O)N3CCCC3)CC2)o1.
What is the InChIKey of 2-[4-[5-(methoxymethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is YUBKWSOVKAIRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-24-14-15-5-6-16(25-15)18(23)21-10-4-7-19(11-12-21)13-17(22)20-8-2-3-9-20/h5-6H,2-4,7-14H2,1H3.
What are the key properties of 2-[4-[5-(methoxymethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-[5-(methoxymethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 349.43 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(methoxymethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 78858877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).