6-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-methyl-4,5-dihydro-1H-pyrrolo[3,4-c]pyridin-3-one

C20H23F2N5O3 — CID 154994110

IUPAC6-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-methyl-4,5-dihydro-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCN1CC2=C(CNC(N3CCOc4cc(C(=O)N5CCC(F)(F)CC5)[nH]c43)=C2)C1=O
InChIInChI=1S/C20H23F2N5O3/c1-25-11-12-8-16(23-10-13(12)18(25)28)27-6-7-30-15-9-14(24-17(15)27)19(29)26-4-2-20(21,22)3-5-26/h8-9,23-24H,2-7,10-11H2,1H3
InChIKeyXGDCYHMQTSGMIE-UHFFFAOYSA-N
MW419.43 g/mol
LogP1.30
Rot. Bonds2

About 6-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-methyl-4,5-dihydro-1H-pyrrolo[3,4-c]pyridin-3-one

6-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-methyl-4,5-dihydro-1H-pyrrolo[3,4-c]pyridin-3-one (PubChem CID 154994110) has the molecular formula C20H23F2N5O3 and a molecular weight of 419.43 g/mol. Its IUPAC name is 6-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-methyl-4,5-dihydro-1H-pyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name6-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-methyl-4,5-dihydro-1H-pyrrolo[3,4-c]pyridin-3-one
PubChem CID154994110
Molecular FormulaC20H23F2N5O3
Molecular Weight419.43 g/mol
Exact Mass419.18
IUPAC Name6-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-methyl-4,5-dihydro-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCN1CC2=C(CNC(N3CCOc4cc(C(=O)N5CCC(F)(F)CC5)[nH]c43)=C2)C1=O
InChIInChI=1S/C20H23F2N5O3/c1-25-11-12-8-16(23-10-13(12)18(25)28)27-6-7-30-15-9-14(24-17(15)27)19(29)26-4-2-20(21,22)3-5-26/h8-9,23-24H,2-7,10-11H2,1H3
InChIKeyXGDCYHMQTSGMIE-UHFFFAOYSA-N
XLogP1.30
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 6-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-methyl-4,5-dihydro-1H-pyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 6-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-methyl-4,5-dihydro-1H-pyrrolo[3,4-c]pyridin-3-one (CID 154994110) is 6-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-methyl-4,5-dihydro-1H-pyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 6-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-methyl-4,5-dihydro-1H-pyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 6-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-methyl-4,5-dihydro-1H-pyrrolo[3,4-c]pyridin-3-one is CN1CC2=C(CNC(N3CCOc4cc(C(=O)N5CCC(F)(F)CC5)[nH]c43)=C2)C1=O.
What is the InChIKey of 6-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-methyl-4,5-dihydro-1H-pyrrolo[3,4-c]pyridin-3-one?
The InChIKey is XGDCYHMQTSGMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N5O3/c1-25-11-12-8-16(23-10-13(12)18(25)28)27-6-7-30-15-9-14(24-17(15)27)19(29)26-4-2-20(21,22)3-5-26/h8-9,23-24H,2-7,10-11H2,1H3.
What are the key properties of 6-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-methyl-4,5-dihydro-1H-pyrrolo[3,4-c]pyridin-3-one?
6-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-methyl-4,5-dihydro-1H-pyrrolo[3,4-c]pyridin-3-one has a molecular weight of 419.43 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-methyl-4,5-dihydro-1H-pyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 154994110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).