5-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one

C20H18F5N5O2 — CID 178042065

IUPAC5-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
SMILESO=C1Nc2nccc(-c3cc(C(F)(F)F)cc(N4C5CCC4CNC5)n3)c2C(C(F)F)O1
InChIInChI=1S/C20H18F5N5O2/c21-17(22)16-15-12(3-4-27-18(15)29-19(31)32-16)13-5-9(20(23,24)25)6-14(28-13)30-10-1-2-11(30)8-26-7-10/h3-6,10-11,16-17,26H,1-2,7-8H2,(H,27,29,31)
InChIKeyXMFTZKMUGITOIK-UHFFFAOYSA-N
MW455.39 g/mol
LogP3.97
Rot. Bonds3

About 5-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one

5-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one (PubChem CID 178042065) has the molecular formula C20H18F5N5O2 and a molecular weight of 455.39 g/mol. Its IUPAC name is 5-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name5-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
PubChem CID178042065
Molecular FormulaC20H18F5N5O2
Molecular Weight455.39 g/mol
Exact Mass455.14
IUPAC Name5-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
SMILESO=C1Nc2nccc(-c3cc(C(F)(F)F)cc(N4C5CCC4CNC5)n3)c2C(C(F)F)O1
InChIInChI=1S/C20H18F5N5O2/c21-17(22)16-15-12(3-4-27-18(15)29-19(31)32-16)13-5-9(20(23,24)25)6-14(28-13)30-10-1-2-11(30)8-26-7-10/h3-6,10-11,16-17,26H,1-2,7-8H2,(H,27,29,31)
InChIKeyXMFTZKMUGITOIK-UHFFFAOYSA-N
XLogP3.97
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one with MolForge

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Related Compounds

(4R)-5-[6-(2-azabicyclo[3.1.1]heptan-5-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178041759
5-[6-[(2R)-2-cyclopropylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178041853
5-[6-(2-cyclopropylpiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178042097
(4R)-5-[6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178041861
(4S)-4-methyl-5-[6-[(1S)-1-methyl-3,8-diazabicyclo[4.2.0]octan-3-yl]-4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178042120
5-[6-(6-methyl-1,4-diazepan-1-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178041923
(4R)-4-(difluoromethyl)-5-[4-(1,1-difluoropropyl)-6-[4-(fluoromethyl)piperidin-4-yl]-2-pyridinyl]-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178042112
(4R)-5-[6-[(4aS,7aR)-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazin-4-yl]-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178041972
(4R)-5-[6-(2,6-diazabicyclo[3.2.1]octan-6-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178042224
(4R)-5-[6-(4-methylpiperidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178041420
(4R)-4-(difluoromethyl)-5-[6-[(3S)-3-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178041432
5-[4-(1,1-difluoroethyl)-6-(3-methylpiperazin-1-yl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178041601

Frequently Asked Questions

What is the IUPAC name of 5-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
The IUPAC name of 5-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one (CID 178042065) is 5-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one.
What is the SMILES notation for 5-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
The canonical SMILES for 5-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one is O=C1Nc2nccc(-c3cc(C(F)(F)F)cc(N4C5CCC4CNC5)n3)c2C(C(F)F)O1.
What is the InChIKey of 5-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
The InChIKey is XMFTZKMUGITOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F5N5O2/c21-17(22)16-15-12(3-4-27-18(15)29-19(31)32-16)13-5-9(20(23,24)25)6-14(28-13)30-10-1-2-11(30)8-26-7-10/h3-6,10-11,16-17,26H,1-2,7-8H2,(H,27,29,31).
What are the key properties of 5-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one?
5-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one has a molecular weight of 455.39 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-4-(trifluoromethyl)-2-pyridinyl]-4-(difluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one is sourced from PubChem (CID 178042065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).