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

C20H19F2N3O4 — CID 166887104

IUPAC4-[7-(3,3-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCOc3cc(C(=O)N4CCCC(F)(F)C4)cnc32)cc1
InChIInChI=1S/C20H19F2N3O4/c21-20(22)6-1-7-24(12-20)18(26)14-10-16-17(23-11-14)25(8-9-29-16)15-4-2-13(3-5-15)19(27)28/h2-5,10-11H,1,6-9,12H2,(H,27,28)
InChIKeyMQDPLQFEMIWFIC-UHFFFAOYSA-N
MW403.39 g/mol
LogP3.18
Rot. Bonds3

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

4-[7-(3,3-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzoic acid (PubChem CID 166887104) has the molecular formula C20H19F2N3O4 and a molecular weight of 403.39 g/mol. Its IUPAC name is 4-[7-(3,3-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[7-(3,3-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzoic acid
PubChem CID166887104
Molecular FormulaC20H19F2N3O4
Molecular Weight403.39 g/mol
Exact Mass403.13
IUPAC Name4-[7-(3,3-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCOc3cc(C(=O)N4CCCC(F)(F)C4)cnc32)cc1
InChIInChI=1S/C20H19F2N3O4/c21-20(22)6-1-7-24(12-20)18(26)14-10-16-17(23-11-14)25(8-9-29-16)15-4-2-13(3-5-15)19(27)28/h2-5,10-11H,1,6-9,12H2,(H,27,28)
InChIKeyMQDPLQFEMIWFIC-UHFFFAOYSA-N
XLogP3.18
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(3,3-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzoic acid?
The IUPAC name of 4-[7-(3,3-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzoic acid (CID 166887104) is 4-[7-(3,3-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzoic acid.
What is the SMILES notation for 4-[7-(3,3-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzoic acid?
The canonical SMILES for 4-[7-(3,3-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzoic acid is O=C(O)c1ccc(N2CCOc3cc(C(=O)N4CCCC(F)(F)C4)cnc32)cc1.
What is the InChIKey of 4-[7-(3,3-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzoic acid?
The InChIKey is MQDPLQFEMIWFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O4/c21-20(22)6-1-7-24(12-20)18(26)14-10-16-17(23-11-14)25(8-9-29-16)15-4-2-13(3-5-15)19(27)28/h2-5,10-11H,1,6-9,12H2,(H,27,28).
What are the key properties of 4-[7-(3,3-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzoic acid?
4-[7-(3,3-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzoic acid has a molecular weight of 403.39 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(3,3-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzoic acid is sourced from PubChem (CID 166887104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).