2-fluoro-4-[7-(piperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzoic acid

C20H20FN3O4 — CID 154642479

IUPAC2-fluoro-4-[7-(piperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCOc3cc(C(=O)N4CCCCC4)cnc32)cc1F
InChIInChI=1S/C20H20FN3O4/c21-16-11-14(4-5-15(16)20(26)27)24-8-9-28-17-10-13(12-22-18(17)24)19(25)23-6-2-1-3-7-23/h4-5,10-12H,1-3,6-9H2,(H,26,27)
InChIKeyWCNSKIACHXDKCB-UHFFFAOYSA-N
MW385.40 g/mol
LogP3.08
Rot. Bonds3

About 2-fluoro-4-[7-(piperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzoic acid

2-fluoro-4-[7-(piperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzoic acid (PubChem CID 154642479) has the molecular formula C20H20FN3O4 and a molecular weight of 385.40 g/mol. Its IUPAC name is 2-fluoro-4-[7-(piperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[7-(piperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzoic acid
PubChem CID154642479
Molecular FormulaC20H20FN3O4
Molecular Weight385.40 g/mol
Exact Mass385.14
IUPAC Name2-fluoro-4-[7-(piperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCOc3cc(C(=O)N4CCCCC4)cnc32)cc1F
InChIInChI=1S/C20H20FN3O4/c21-16-11-14(4-5-15(16)20(26)27)24-8-9-28-17-10-13(12-22-18(17)24)19(25)23-6-2-1-3-7-23/h4-5,10-12H,1-3,6-9H2,(H,26,27)
InChIKeyWCNSKIACHXDKCB-UHFFFAOYSA-N
XLogP3.08
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[7-(piperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzoic acid?
The IUPAC name of 2-fluoro-4-[7-(piperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzoic acid (CID 154642479) is 2-fluoro-4-[7-(piperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[7-(piperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[7-(piperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzoic acid is O=C(O)c1ccc(N2CCOc3cc(C(=O)N4CCCCC4)cnc32)cc1F.
What is the InChIKey of 2-fluoro-4-[7-(piperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzoic acid?
The InChIKey is WCNSKIACHXDKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4/c21-16-11-14(4-5-15(16)20(26)27)24-8-9-28-17-10-13(12-22-18(17)24)19(25)23-6-2-1-3-7-23/h4-5,10-12H,1-3,6-9H2,(H,26,27).
What are the key properties of 2-fluoro-4-[7-(piperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzoic acid?
2-fluoro-4-[7-(piperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzoic acid has a molecular weight of 385.40 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[7-(piperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzoic acid is sourced from PubChem (CID 154642479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).