7-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-(methoxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one

C20H22F2N6O4 — CID 154994103

IUPAC7-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-(methoxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCOCn1nc2cc(N3CCOc4cc(C(=O)N5CCC(F)(F)CC5)[nH]c43)ccn2c1=O
InChIInChI=1S/C20H22F2N6O4/c1-31-12-28-19(30)27-5-2-13(10-16(27)24-28)26-8-9-32-15-11-14(23-17(15)26)18(29)25-6-3-20(21,22)4-7-25/h2,5,10-11,23H,3-4,6-9,12H2,1H3
InChIKeyBGCKRBKGWMHMCJ-UHFFFAOYSA-N
MW448.43 g/mol
LogP1.83
Rot. Bonds4

About 7-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-(methoxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one

7-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-(methoxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 154994103) has the molecular formula C20H22F2N6O4 and a molecular weight of 448.43 g/mol. Its IUPAC name is 7-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-(methoxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name7-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-(methoxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID154994103
Molecular FormulaC20H22F2N6O4
Molecular Weight448.43 g/mol
Exact Mass448.17
IUPAC Name7-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-(methoxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCOCn1nc2cc(N3CCOc4cc(C(=O)N5CCC(F)(F)CC5)[nH]c43)ccn2c1=O
InChIInChI=1S/C20H22F2N6O4/c1-31-12-28-19(30)27-5-2-13(10-16(27)24-28)26-8-9-32-15-11-14(23-17(15)26)18(29)25-6-3-20(21,22)4-7-25/h2,5,10-11,23H,3-4,6-9,12H2,1H3
InChIKeyBGCKRBKGWMHMCJ-UHFFFAOYSA-N
XLogP1.83
TPSA97.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-(methoxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-(methoxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 7-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-(methoxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 154994103) is 7-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-(methoxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 7-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-(methoxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 7-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-(methoxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is COCn1nc2cc(N3CCOc4cc(C(=O)N5CCC(F)(F)CC5)[nH]c43)ccn2c1=O.
What is the InChIKey of 7-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-(methoxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is BGCKRBKGWMHMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6O4/c1-31-12-28-19(30)27-5-2-13(10-16(27)24-28)26-8-9-32-15-11-14(23-17(15)26)18(29)25-6-3-20(21,22)4-7-25/h2,5,10-11,23H,3-4,6-9,12H2,1H3.
What are the key properties of 7-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-(methoxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
7-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-(methoxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 448.43 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-(methoxymethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 154994103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).