(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

C21H22F3N5O2 — CID 178042120

IUPAC(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
SMILESC[C@@H]1OC(=O)Nc2nccc(-c3cc(C(F)(F)F)cc(N4CCC5CN[C@]5(C)C4)n3)c21
InChIInChI=1S/C21H22F3N5O2/c1-11-17-14(3-5-25-18(17)28-19(30)31-11)15-7-13(21(22,23)24)8-16(27-15)29-6-4-12-9-26-20(12,2)10-29/h3,5,7-8,11-12,26H,4,6,9-10H2,1-2H3,(H,25,28,30)/t11-,12?,20+/m0/s1
InChIKeyUJXZJGHFLDCTHD-TUJCGDJYSA-N
MW433.43 g/mol
LogP3.97
Rot. Bonds2

About (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

(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 (PubChem CID 178042120) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID178042120
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC Name(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
SMILESC[C@@H]1OC(=O)Nc2nccc(-c3cc(C(F)(F)F)cc(N4CCC5CN[C@]5(C)C4)n3)c21
InChIInChI=1S/C21H22F3N5O2/c1-11-17-14(3-5-25-18(17)28-19(30)31-11)15-7-13(21(22,23)24)8-16(27-15)29-6-4-12-9-26-20(12,2)10-29/h3,5,7-8,11-12,26H,4,6,9-10H2,1-2H3,(H,25,28,30)/t11-,12?,20+/m0/s1
InChIKeyUJXZJGHFLDCTHD-TUJCGDJYSA-N
XLogP3.97
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

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
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
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
(4R)-5-[4-(2-fluoropropan-2-yl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178042408
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
5-[4-(2-fluoro-3-methylbutan-2-yl)-6-(3-methylpiperazin-1-yl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178041710
(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)-5-[4-methyl-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178041608
(4R)-5-[4-(difluoromethyl)-6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178042084
5-[6-heptan-3-yl-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-1,4-dihydropyrido[2,3-d][1,3]oxazin-2-one
CID 178041801
(4R)-4-(1,1-difluoroethyl)-5-[6-(3-oxopiperazin-1-yl)-4-(trifluoromethyl)-2-pyridinyl]-1,4-dihydropyrimido[4,5-d][1,3]oxazin-2-one
CID 178042270

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1OC(=O)Nc2nccc(-c3cc(C(F)(F)F)cc(N4CCC5CN[C@]5(C)C4)n3)c21.
What is the InChIKey of (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?
The InChIKey is UJXZJGHFLDCTHD-TUJCGDJYSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c1-11-17-14(3-5-25-18(17)28-19(30)31-11)15-7-13(21(22,23)24)8-16(27-15)29-6-4-12-9-26-20(12,2)10-29/h3,5,7-8,11-12,26H,4,6,9-10H2,1-2H3,(H,25,28,30)/t11-,12?,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 433.43 g/mol, XLogP of 3.97, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 178042120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).