ethyl 2-fluoro-4-[[(1S,4R)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate

C21H19FN2O4 — CID 118510658

IUPACethyl 2-fluoro-4-[[(1S,4R)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2=C(c3ccncc3)[C@H]3CC[C@@H]2O3)cc1F
InChIInChI=1S/C21H19FN2O4/c1-2-27-21(26)14-4-3-13(11-15(14)22)24-20(25)19-17-6-5-16(28-17)18(19)12-7-9-23-10-8-12/h3-4,7-11,16-17H,2,5-6H2,1H3,(H,24,25)/t16-,17+/m1/s1
InChIKeyWIVMBHPFHCDXMT-SJORKVTESA-N
MW382.39 g/mol
LogP3.35
Rot. Bonds5

About ethyl 2-fluoro-4-[[(1S,4R)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate

ethyl 2-fluoro-4-[[(1S,4R)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate (PubChem CID 118510658) has the molecular formula C21H19FN2O4 and a molecular weight of 382.39 g/mol. Its IUPAC name is ethyl 2-fluoro-4-[[(1S,4R)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-fluoro-4-[[(1S,4R)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate
PubChem CID118510658
Molecular FormulaC21H19FN2O4
Molecular Weight382.39 g/mol
Exact Mass382.13
IUPAC Nameethyl 2-fluoro-4-[[(1S,4R)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2=C(c3ccncc3)[C@H]3CC[C@@H]2O3)cc1F
InChIInChI=1S/C21H19FN2O4/c1-2-27-21(26)14-4-3-13(11-15(14)22)24-20(25)19-17-6-5-16(28-17)18(19)12-7-9-23-10-8-12/h3-4,7-11,16-17H,2,5-6H2,1H3,(H,24,25)/t16-,17+/m1/s1
InChIKeyWIVMBHPFHCDXMT-SJORKVTESA-N
XLogP3.35
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-fluoro-4-[[(1S,4R)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate 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 ethyl 2-fluoro-4-[[(1S,4R)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-fluoro-4-[[(1S,4R)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate (CID 118510658) is ethyl 2-fluoro-4-[[(1S,4R)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-fluoro-4-[[(1S,4R)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-fluoro-4-[[(1S,4R)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2=C(c3ccncc3)[C@H]3CC[C@@H]2O3)cc1F.
What is the InChIKey of ethyl 2-fluoro-4-[[(1S,4R)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate?
The InChIKey is WIVMBHPFHCDXMT-SJORKVTESA-N. The full InChI is InChI=1S/C21H19FN2O4/c1-2-27-21(26)14-4-3-13(11-15(14)22)24-20(25)19-17-6-5-16(28-17)18(19)12-7-9-23-10-8-12/h3-4,7-11,16-17H,2,5-6H2,1H3,(H,24,25)/t16-,17+/m1/s1.
What are the key properties of ethyl 2-fluoro-4-[[(1S,4R)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate?
ethyl 2-fluoro-4-[[(1S,4R)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate has a molecular weight of 382.39 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-4-[[(1S,4R)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate is sourced from PubChem (CID 118510658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).