5-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2,3-dihydroisoindol-1-one

C21H20F2N4O3 — CID 154995296

IUPAC5-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cc(N3CCOc4cc(C(=O)N5CCC(F)(F)CC5)cnc43)ccc21
InChIInChI=1S/C21H20F2N4O3/c22-21(23)3-5-26(6-4-21)20(29)14-10-17-18(24-12-14)27(7-8-30-17)15-1-2-16-13(9-15)11-25-19(16)28/h1-2,9-10,12H,3-8,11H2,(H,25,28)
InChIKeyXKWQPGWYVONUPY-UHFFFAOYSA-N
MW414.41 g/mol
LogP2.73
Rot. Bonds2

About 5-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2,3-dihydroisoindol-1-one

5-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2,3-dihydroisoindol-1-one (PubChem CID 154995296) has the molecular formula C21H20F2N4O3 and a molecular weight of 414.41 g/mol. Its IUPAC name is 5-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2,3-dihydroisoindol-1-one
PubChem CID154995296
Molecular FormulaC21H20F2N4O3
Molecular Weight414.41 g/mol
Exact Mass414.15
IUPAC Name5-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cc(N3CCOc4cc(C(=O)N5CCC(F)(F)CC5)cnc43)ccc21
InChIInChI=1S/C21H20F2N4O3/c22-21(23)3-5-26(6-4-21)20(29)14-10-17-18(24-12-14)27(7-8-30-17)15-1-2-16-13(9-15)11-25-19(16)28/h1-2,9-10,12H,3-8,11H2,(H,25,28)
InChIKeyXKWQPGWYVONUPY-UHFFFAOYSA-N
XLogP2.73
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[6-(4,4-difluoropiperidine-1-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-2,3-dihydroisoindol-1-one
CID 154995043
[4-(4-fluorophenyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl]-piperidin-1-ylmethanone
CID 154994839
5-[7-(4-fluoro-4-methylpiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2-propylinden-1-one
CID 166886553
6-[7-(4-ethyl-4-fluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2-methylisoquinolin-1-one
CID 166886954
7-[7-(3,3-difluoroazetidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 154995256
(4,4-difluoropiperidin-1-yl)-(4-methylidene-2,3-dihydropyrano[3,2-b]pyridin-7-yl)methanone
CID 172632426
3-[7-(piperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]benzaldehyde
CID 154994400
5-[2-amino-4-(4,4-difluoropiperidine-1-carbonyl)benzenecarboximidoyl]-2,3-dihydroisoindol-1-one
CID 156811157
4-(6-ethyl-5-oxo-8H-naphthalen-2-yl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-7-carboxylic acid
CID 154994794
(4,4-difluoropiperidin-1-yl)-[4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanone
CID 176677873
7-[6-(4,4-difluoropiperidine-1-carbonyl)-3,4-dihydro-2H-1,8-naphthyridin-1-yl]-3-methylquinazolin-4-one
CID 167390374
7-[7-(4-fluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 154994598

Frequently Asked Questions

What is the IUPAC name of 5-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2,3-dihydroisoindol-1-one (CID 154995296) is 5-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2,3-dihydroisoindol-1-one is O=C1NCc2cc(N3CCOc4cc(C(=O)N5CCC(F)(F)CC5)cnc43)ccc21.
What is the InChIKey of 5-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is XKWQPGWYVONUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O3/c22-21(23)3-5-26(6-4-21)20(29)14-10-17-18(24-12-14)27(7-8-30-17)15-1-2-16-13(9-15)11-25-19(16)28/h1-2,9-10,12H,3-8,11H2,(H,25,28).
What are the key properties of 5-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2,3-dihydroisoindol-1-one?
5-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 414.41 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 154995296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).