5-[7-[(3S)-3-(difluoromethyl)piperidine-1-carbonyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2-methyl-3H-isoindol-1-one

C23H24F2N4O3 — CID 154994196

IUPAC5-[7-[(3S)-3-(difluoromethyl)piperidine-1-carbonyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2cc(N3CCOc4cc(C(=O)N5CCC[C@H](C(F)F)C5)cnc43)ccc2C1=O
InChIInChI=1S/C23H24F2N4O3/c1-27-12-16-9-17(4-5-18(16)23(27)31)29-7-8-32-19-10-15(11-26-21(19)29)22(30)28-6-2-3-14(13-28)20(24)25/h4-5,9-11,14,20H,2-3,6-8,12-13H2,1H3/t14-/m0/s1
InChIKeyOWIOOCJSRULLGD-AWEZNQCLSA-N
MW442.47 g/mol
LogP3.32
Rot. Bonds3

About 5-[7-[(3S)-3-(difluoromethyl)piperidine-1-carbonyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2-methyl-3H-isoindol-1-one

5-[7-[(3S)-3-(difluoromethyl)piperidine-1-carbonyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2-methyl-3H-isoindol-1-one (PubChem CID 154994196) has the molecular formula C23H24F2N4O3 and a molecular weight of 442.47 g/mol. Its IUPAC name is 5-[7-[(3S)-3-(difluoromethyl)piperidine-1-carbonyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[7-[(3S)-3-(difluoromethyl)piperidine-1-carbonyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2-methyl-3H-isoindol-1-one
PubChem CID154994196
Molecular FormulaC23H24F2N4O3
Molecular Weight442.47 g/mol
Exact Mass442.18
IUPAC Name5-[7-[(3S)-3-(difluoromethyl)piperidine-1-carbonyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2cc(N3CCOc4cc(C(=O)N5CCC[C@H](C(F)F)C5)cnc43)ccc2C1=O
InChIInChI=1S/C23H24F2N4O3/c1-27-12-16-9-17(4-5-18(16)23(27)31)29-7-8-32-19-10-15(11-26-21(19)29)22(30)28-6-2-3-14(13-28)20(24)25/h4-5,9-11,14,20H,2-3,6-8,12-13H2,1H3/t14-/m0/s1
InChIKeyOWIOOCJSRULLGD-AWEZNQCLSA-N
XLogP3.32
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[7-[(3S)-3-(difluoromethyl)piperidine-1-carbonyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2-methyl-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[7-[(3S)-3-(difluoromethyl)piperidine-1-carbonyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2-methyl-3H-isoindol-1-one?
The IUPAC name of 5-[7-[(3S)-3-(difluoromethyl)piperidine-1-carbonyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2-methyl-3H-isoindol-1-one (CID 154994196) is 5-[7-[(3S)-3-(difluoromethyl)piperidine-1-carbonyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 5-[7-[(3S)-3-(difluoromethyl)piperidine-1-carbonyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 5-[7-[(3S)-3-(difluoromethyl)piperidine-1-carbonyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2-methyl-3H-isoindol-1-one is CN1Cc2cc(N3CCOc4cc(C(=O)N5CCC[C@H](C(F)F)C5)cnc43)ccc2C1=O.
What is the InChIKey of 5-[7-[(3S)-3-(difluoromethyl)piperidine-1-carbonyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2-methyl-3H-isoindol-1-one?
The InChIKey is OWIOOCJSRULLGD-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H24F2N4O3/c1-27-12-16-9-17(4-5-18(16)23(27)31)29-7-8-32-19-10-15(11-26-21(19)29)22(30)28-6-2-3-14(13-28)20(24)25/h4-5,9-11,14,20H,2-3,6-8,12-13H2,1H3/t14-/m0/s1.
What are the key properties of 5-[7-[(3S)-3-(difluoromethyl)piperidine-1-carbonyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2-methyl-3H-isoindol-1-one?
5-[7-[(3S)-3-(difluoromethyl)piperidine-1-carbonyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2-methyl-3H-isoindol-1-one has a molecular weight of 442.47 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[(3S)-3-(difluoromethyl)piperidine-1-carbonyl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 154994196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).