2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]acetic acid

C12H16N2O4 — CID 55119191

IUPAC2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C12H16N2O4/c15-11(16)9-13-4-2-5-14(7-6-13)12(17)10-3-1-8-18-10/h1,3,8H,2,4-7,9H2,(H,15,16)
InChIKeyQVIFUGQOYPAVMI-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.51
Rot. Bonds3

About 2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]acetic acid

2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 55119191) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID55119191
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C12H16N2O4/c15-11(16)9-13-4-2-5-14(7-6-13)12(17)10-3-1-8-18-10/h1,3,8H,2,4-7,9H2,(H,15,16)
InChIKeyQVIFUGQOYPAVMI-UHFFFAOYSA-N
XLogP0.51
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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

Launch Full Analysis

Related Compounds

2-[4-(furan-2-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 1452094
1-(azepan-1-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 78789970
furan-2-yl-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95750017
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone
CID 43251904
azepan-1-yl(furan-2-yl)methanone
CID 5200992
N'-acetyl-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetohydrazide
CID 8548952
1-(4-benzylpiperazin-1-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 37377595
2-[4-(furan-2-carbonyl)piperazin-1-yl]-N-phenylacetamide
CID 773151
furan-2-yl-[4-[(3S)-3-phenylbutyl]-1,4-diazepan-1-yl]methanone
CID 95124402
2-[4-(furan-2-carbonyl)piperazin-1-yl]-N-(2-piperidin-1-ylethyl)acetamide
CID 42859131
furan-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 56810704
2-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]acetic acid
CID 62825320

Frequently Asked Questions

What is the IUPAC name of 2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]acetic acid (CID 55119191) is 2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]acetic acid is O=C(O)CN1CCCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is QVIFUGQOYPAVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c15-11(16)9-13-4-2-5-14(7-6-13)12(17)10-3-1-8-18-10/h1,3,8H,2,4-7,9H2,(H,15,16).
What are the key properties of 2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 252.27 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 55119191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).