5-(1,4-diazepan-1-ylmethyl)furan-3-carboxylic acid

C11H16N2O3 — CID 62267643

IUPAC5-(1,4-diazepan-1-ylmethyl)furan-3-carboxylic acid
SMILESO=C(O)c1coc(CN2CCCNCC2)c1
InChIInChI=1S/C11H16N2O3/c14-11(15)9-6-10(16-8-9)7-13-4-1-2-12-3-5-13/h6,8,12H,1-5,7H2,(H,14,15)
InChIKeyQCRQQMPCFBDLKS-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.77
Rot. Bonds3

About 5-(1,4-diazepan-1-ylmethyl)furan-3-carboxylic acid

5-(1,4-diazepan-1-ylmethyl)furan-3-carboxylic acid (PubChem CID 62267643) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 5-(1,4-diazepan-1-ylmethyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name5-(1,4-diazepan-1-ylmethyl)furan-3-carboxylic acid
PubChem CID62267643
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name5-(1,4-diazepan-1-ylmethyl)furan-3-carboxylic acid
SMILESO=C(O)c1coc(CN2CCCNCC2)c1
InChIInChI=1S/C11H16N2O3/c14-11(15)9-6-10(16-8-9)7-13-4-1-2-12-3-5-13/h6,8,12H,1-5,7H2,(H,14,15)
InChIKeyQCRQQMPCFBDLKS-UHFFFAOYSA-N
XLogP0.77
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-(1,4-diazepan-1-ylmethyl)furan-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazepan-1-ylmethyl)furan-3-carboxylic acid?
The IUPAC name of 5-(1,4-diazepan-1-ylmethyl)furan-3-carboxylic acid (CID 62267643) is 5-(1,4-diazepan-1-ylmethyl)furan-3-carboxylic acid.
What is the SMILES notation for 5-(1,4-diazepan-1-ylmethyl)furan-3-carboxylic acid?
The canonical SMILES for 5-(1,4-diazepan-1-ylmethyl)furan-3-carboxylic acid is O=C(O)c1coc(CN2CCCNCC2)c1.
What is the InChIKey of 5-(1,4-diazepan-1-ylmethyl)furan-3-carboxylic acid?
The InChIKey is QCRQQMPCFBDLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c14-11(15)9-6-10(16-8-9)7-13-4-1-2-12-3-5-13/h6,8,12H,1-5,7H2,(H,14,15).
What are the key properties of 5-(1,4-diazepan-1-ylmethyl)furan-3-carboxylic acid?
5-(1,4-diazepan-1-ylmethyl)furan-3-carboxylic acid has a molecular weight of 224.26 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-diazepan-1-ylmethyl)furan-3-carboxylic acid is sourced from PubChem (CID 62267643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).