3-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-6-methyl-5H-pyrrolo[3,4-b]pyridin-7-one

C21H21F2N5O3 — CID 154994113

IUPAC3-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-6-methyl-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESCN1Cc2cc(N3CCOc4cc(C(=O)N5CCC(F)(F)CC5)cnc43)cnc2C1=O
InChIInChI=1S/C21H21F2N5O3/c1-26-12-14-8-15(11-24-17(14)20(26)30)28-6-7-31-16-9-13(10-25-18(16)28)19(29)27-4-2-21(22,23)3-5-27/h8-11H,2-7,12H2,1H3
InChIKeySEVFEQGDZVUQKH-UHFFFAOYSA-N
MW429.43 g/mol
LogP2.46
Rot. Bonds2

About 3-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-6-methyl-5H-pyrrolo[3,4-b]pyridin-7-one

3-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-6-methyl-5H-pyrrolo[3,4-b]pyridin-7-one (PubChem CID 154994113) has the molecular formula C21H21F2N5O3 and a molecular weight of 429.43 g/mol. Its IUPAC name is 3-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-6-methyl-5H-pyrrolo[3,4-b]pyridin-7-one.

Molecular Properties

Compound Name3-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-6-methyl-5H-pyrrolo[3,4-b]pyridin-7-one
PubChem CID154994113
Molecular FormulaC21H21F2N5O3
Molecular Weight429.43 g/mol
Exact Mass429.16
IUPAC Name3-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-6-methyl-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESCN1Cc2cc(N3CCOc4cc(C(=O)N5CCC(F)(F)CC5)cnc43)cnc2C1=O
InChIInChI=1S/C21H21F2N5O3/c1-26-12-14-8-15(11-24-17(14)20(26)30)28-6-7-31-16-9-13(10-25-18(16)28)19(29)27-4-2-21(22,23)3-5-27/h8-11H,2-7,12H2,1H3
InChIKeySEVFEQGDZVUQKH-UHFFFAOYSA-N
XLogP2.46
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-6-methyl-5H-pyrrolo[3,4-b]pyridin-7-one?
The IUPAC name of 3-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-6-methyl-5H-pyrrolo[3,4-b]pyridin-7-one (CID 154994113) is 3-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-6-methyl-5H-pyrrolo[3,4-b]pyridin-7-one.
What is the SMILES notation for 3-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-6-methyl-5H-pyrrolo[3,4-b]pyridin-7-one?
The canonical SMILES for 3-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-6-methyl-5H-pyrrolo[3,4-b]pyridin-7-one is CN1Cc2cc(N3CCOc4cc(C(=O)N5CCC(F)(F)CC5)cnc43)cnc2C1=O.
What is the InChIKey of 3-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-6-methyl-5H-pyrrolo[3,4-b]pyridin-7-one?
The InChIKey is SEVFEQGDZVUQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O3/c1-26-12-14-8-15(11-24-17(14)20(26)30)28-6-7-31-16-9-13(10-25-18(16)28)19(29)27-4-2-21(22,23)3-5-27/h8-11H,2-7,12H2,1H3.
What are the key properties of 3-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-6-methyl-5H-pyrrolo[3,4-b]pyridin-7-one?
3-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-6-methyl-5H-pyrrolo[3,4-b]pyridin-7-one has a molecular weight of 429.43 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-6-methyl-5H-pyrrolo[3,4-b]pyridin-7-one is sourced from PubChem (CID 154994113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).