4-[7-[1-(2-fluoropyrrolidin-1-yl)ethenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzoic acid

C20H20FN3O3 — CID 166886190

IUPAC4-[7-[1-(2-fluoropyrrolidin-1-yl)ethenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzoic acid
SMILESC=C(c1cnc2c(c1)OCCN2c1ccc(C(=O)O)cc1)N1CCCC1F
InChIInChI=1S/C20H20FN3O3/c1-13(23-8-2-3-18(23)21)15-11-17-19(22-12-15)24(9-10-27-17)16-6-4-14(5-7-16)20(25)26/h4-7,11-12,18H,1-3,8-10H2,(H,25,26)
InChIKeyWUDJVLUBNIIGDR-UHFFFAOYSA-N
MW369.40 g/mol
LogP3.67
Rot. Bonds4

About 4-[7-[1-(2-fluoropyrrolidin-1-yl)ethenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzoic acid

4-[7-[1-(2-fluoropyrrolidin-1-yl)ethenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzoic acid (PubChem CID 166886190) has the molecular formula C20H20FN3O3 and a molecular weight of 369.40 g/mol. Its IUPAC name is 4-[7-[1-(2-fluoropyrrolidin-1-yl)ethenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[7-[1-(2-fluoropyrrolidin-1-yl)ethenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzoic acid
PubChem CID166886190
Molecular FormulaC20H20FN3O3
Molecular Weight369.40 g/mol
Exact Mass369.15
IUPAC Name4-[7-[1-(2-fluoropyrrolidin-1-yl)ethenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzoic acid
SMILESC=C(c1cnc2c(c1)OCCN2c1ccc(C(=O)O)cc1)N1CCCC1F
InChIInChI=1S/C20H20FN3O3/c1-13(23-8-2-3-18(23)21)15-11-17-19(22-12-15)24(9-10-27-17)16-6-4-14(5-7-16)20(25)26/h4-7,11-12,18H,1-3,8-10H2,(H,25,26)
InChIKeyWUDJVLUBNIIGDR-UHFFFAOYSA-N
XLogP3.67
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[1-(2-fluoropyrrolidin-1-yl)ethenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzoic acid?
The IUPAC name of 4-[7-[1-(2-fluoropyrrolidin-1-yl)ethenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzoic acid (CID 166886190) is 4-[7-[1-(2-fluoropyrrolidin-1-yl)ethenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzoic acid.
What is the SMILES notation for 4-[7-[1-(2-fluoropyrrolidin-1-yl)ethenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzoic acid?
The canonical SMILES for 4-[7-[1-(2-fluoropyrrolidin-1-yl)ethenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzoic acid is C=C(c1cnc2c(c1)OCCN2c1ccc(C(=O)O)cc1)N1CCCC1F.
What is the InChIKey of 4-[7-[1-(2-fluoropyrrolidin-1-yl)ethenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzoic acid?
The InChIKey is WUDJVLUBNIIGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3/c1-13(23-8-2-3-18(23)21)15-11-17-19(22-12-15)24(9-10-27-17)16-6-4-14(5-7-16)20(25)26/h4-7,11-12,18H,1-3,8-10H2,(H,25,26).
What are the key properties of 4-[7-[1-(2-fluoropyrrolidin-1-yl)ethenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzoic acid?
4-[7-[1-(2-fluoropyrrolidin-1-yl)ethenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzoic acid has a molecular weight of 369.40 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[1-(2-fluoropyrrolidin-1-yl)ethenyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzoic acid is sourced from PubChem (CID 166886190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).