2-ethyl-5-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]furan-3-carboxylic acid

C18H18FNO5 — CID 120822748

IUPAC2-ethyl-5-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]furan-3-carboxylic acid
SMILESCCc1oc(C(=O)NC2CCCOc3cc(F)ccc32)cc1C(=O)O
InChIInChI=1S/C18H18FNO5/c1-2-14-12(18(22)23)9-16(25-14)17(21)20-13-4-3-7-24-15-8-10(19)5-6-11(13)15/h5-6,8-9,13H,2-4,7H2,1H3,(H,20,21)(H,22,23)
InChIKeyMALXYWMCDYSLAU-UHFFFAOYSA-N
MW347.34 g/mol
LogP3.32
Rot. Bonds4

About 2-ethyl-5-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]furan-3-carboxylic acid

2-ethyl-5-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]furan-3-carboxylic acid (PubChem CID 120822748) has the molecular formula C18H18FNO5 and a molecular weight of 347.34 g/mol. Its IUPAC name is 2-ethyl-5-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-5-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]furan-3-carboxylic acid
PubChem CID120822748
Molecular FormulaC18H18FNO5
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Name2-ethyl-5-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]furan-3-carboxylic acid
SMILESCCc1oc(C(=O)NC2CCCOc3cc(F)ccc32)cc1C(=O)O
InChIInChI=1S/C18H18FNO5/c1-2-14-12(18(22)23)9-16(25-14)17(21)20-13-4-3-7-24-15-8-10(19)5-6-11(13)15/h5-6,8-9,13H,2-4,7H2,1H3,(H,20,21)(H,22,23)
InChIKeyMALXYWMCDYSLAU-UHFFFAOYSA-N
XLogP3.32
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-ethyl-5-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]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 2-ethyl-5-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]furan-3-carboxylic acid?
The IUPAC name of 2-ethyl-5-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]furan-3-carboxylic acid (CID 120822748) is 2-ethyl-5-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-ethyl-5-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]furan-3-carboxylic acid?
The canonical SMILES for 2-ethyl-5-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]furan-3-carboxylic acid is CCc1oc(C(=O)NC2CCCOc3cc(F)ccc32)cc1C(=O)O.
What is the InChIKey of 2-ethyl-5-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]furan-3-carboxylic acid?
The InChIKey is MALXYWMCDYSLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO5/c1-2-14-12(18(22)23)9-16(25-14)17(21)20-13-4-3-7-24-15-8-10(19)5-6-11(13)15/h5-6,8-9,13H,2-4,7H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-ethyl-5-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]furan-3-carboxylic acid?
2-ethyl-5-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]furan-3-carboxylic acid has a molecular weight of 347.34 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]furan-3-carboxylic acid is sourced from PubChem (CID 120822748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).