methyl 3-[3-(2-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]benzoate

C21H17FN2O4 — CID 25370411

IUPACmethyl 3-[3-(2-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N2CCc3onc(-c4ccccc4F)c3C2)c1
InChIInChI=1S/C21H17FN2O4/c1-27-21(26)14-6-4-5-13(11-14)20(25)24-10-9-18-16(12-24)19(23-28-18)15-7-2-3-8-17(15)22/h2-8,11H,9-10,12H2,1H3
InChIKeyDRMNBYTWHIYAEW-UHFFFAOYSA-N
MW380.38 g/mol
LogP3.47
Rot. Bonds3

About methyl 3-[3-(2-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]benzoate

methyl 3-[3-(2-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]benzoate (PubChem CID 25370411) has the molecular formula C21H17FN2O4 and a molecular weight of 380.38 g/mol. Its IUPAC name is methyl 3-[3-(2-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(2-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]benzoate
PubChem CID25370411
Molecular FormulaC21H17FN2O4
Molecular Weight380.38 g/mol
Exact Mass380.12
IUPAC Namemethyl 3-[3-(2-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N2CCc3onc(-c4ccccc4F)c3C2)c1
InChIInChI=1S/C21H17FN2O4/c1-27-21(26)14-6-4-5-13(11-14)20(25)24-10-9-18-16(12-24)19(23-28-18)15-7-2-3-8-17(15)22/h2-8,11H,9-10,12H2,1H3
InChIKeyDRMNBYTWHIYAEW-UHFFFAOYSA-N
XLogP3.47
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[3-(2-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]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 methyl 3-[3-(2-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]benzoate?
The IUPAC name of methyl 3-[3-(2-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]benzoate (CID 25370411) is methyl 3-[3-(2-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]benzoate.
What is the SMILES notation for methyl 3-[3-(2-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]benzoate?
The canonical SMILES for methyl 3-[3-(2-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]benzoate is COC(=O)c1cccc(C(=O)N2CCc3onc(-c4ccccc4F)c3C2)c1.
What is the InChIKey of methyl 3-[3-(2-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]benzoate?
The InChIKey is DRMNBYTWHIYAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O4/c1-27-21(26)14-6-4-5-13(11-14)20(25)24-10-9-18-16(12-24)19(23-28-18)15-7-2-3-8-17(15)22/h2-8,11H,9-10,12H2,1H3.
What are the key properties of methyl 3-[3-(2-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]benzoate?
methyl 3-[3-(2-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]benzoate has a molecular weight of 380.38 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(2-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]benzoate is sourced from PubChem (CID 25370411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).