5-[[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]methyl]furan-2-carboxylic acid

C13H17N3O5 — CID 102891015

IUPAC5-[[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]methyl]furan-2-carboxylic acid
SMILESCN1CCCN(C(=O)NCc2ccc(C(=O)O)o2)CC1=O
InChIInChI=1S/C13H17N3O5/c1-15-5-2-6-16(8-11(15)17)13(20)14-7-9-3-4-10(21-9)12(18)19/h3-4H,2,5-8H2,1H3,(H,14,20)(H,18,19)
InChIKeyNOKODVKFALHDMY-UHFFFAOYSA-N
MW295.29 g/mol
LogP0.35
Rot. Bonds3

About 5-[[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]methyl]furan-2-carboxylic acid

5-[[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]methyl]furan-2-carboxylic acid (PubChem CID 102891015) has the molecular formula C13H17N3O5 and a molecular weight of 295.29 g/mol. Its IUPAC name is 5-[[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]methyl]furan-2-carboxylic acid
PubChem CID102891015
Molecular FormulaC13H17N3O5
Molecular Weight295.29 g/mol
Exact Mass295.12
IUPAC Name5-[[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]methyl]furan-2-carboxylic acid
SMILESCN1CCCN(C(=O)NCc2ccc(C(=O)O)o2)CC1=O
InChIInChI=1S/C13H17N3O5/c1-15-5-2-6-16(8-11(15)17)13(20)14-7-9-3-4-10(21-9)12(18)19/h3-4H,2,5-8H2,1H3,(H,14,20)(H,18,19)
InChIKeyNOKODVKFALHDMY-UHFFFAOYSA-N
XLogP0.35
TPSA103.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(2-ethylazepane-1-carbonyl)amino]methyl]furan-2-carboxylic acid
CID 104690956
5-[[[(2R)-2-butyl-2,5-dihydropyrrole-1-carbonyl]amino]methyl]furan-2-carboxylic acid
CID 126432982
5-[[(1-methylcycloheptanecarbonyl)amino]methyl]furan-2-carboxylic acid
CID 120527275
5-[[(1-methyl-4-phenylpiperidine-4-carbonyl)amino]methyl]furan-2-carboxylic acid
CID 90652511
5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]furan-2-carboxylic acid
CID 63317125
N-ethyl-4-methyl-3-oxopiperazine-1-carboxamide
CID 89097126
5-[2-(4-methylpiperazin-1-yl)ethyl]furan-2-carboxylic acid
CID 139348467
5-[[[(2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]amino]methyl]furan-2-carboxylic acid
CID 126423001
5-[[(3-carbamoylmorpholine-4-carbonyl)amino]methyl]furan-2-carboxylic acid
CID 83098732
5-[[(2,2-dimethylcyclohexanecarbonyl)amino]methyl]furan-2-carboxylic acid
CID 107175730
3-[4-[(azetidine-1-carbonylamino)methyl]phenyl]-2,2-dimethylpropanoic acid
CID 167923652
(2S,3R)-3-hydroxy-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 102891279

Frequently Asked Questions

What is the IUPAC name of 5-[[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]methyl]furan-2-carboxylic acid (CID 102891015) is 5-[[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]methyl]furan-2-carboxylic acid is CN1CCCN(C(=O)NCc2ccc(C(=O)O)o2)CC1=O.
What is the InChIKey of 5-[[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]methyl]furan-2-carboxylic acid?
The InChIKey is NOKODVKFALHDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-15-5-2-6-16(8-11(15)17)13(20)14-7-9-3-4-10(21-9)12(18)19/h3-4H,2,5-8H2,1H3,(H,14,20)(H,18,19).
What are the key properties of 5-[[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]methyl]furan-2-carboxylic acid?
5-[[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]methyl]furan-2-carboxylic acid has a molecular weight of 295.29 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 102891015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).