2-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-3-aminopyridine-4-carbonitrile

C28H24F2N6O — CID 134178208

IUPAC2-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-3-aminopyridine-4-carbonitrile
SMILESN#Cc1ccnc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC5NCCO[C@@H]5C4)c3c2)c1N
InChIInChI=1S/C28H24F2N6O/c29-19-9-18(10-20(30)12-19)22-14-35-23-2-1-16(27-26(32)17(13-31)3-5-34-27)11-21(23)28(22)36-7-4-24-25(15-36)37-8-6-33-24/h1-3,5,9-12,14,24-25,33H,4,6-8,15,32H2/t24?,25-/m1/s1
InChIKeyMVWLXFGLOGAICA-WUBHUQEYSA-N
MW498.54 g/mol
LogP4.26
Rot. Bonds3

About 2-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-3-aminopyridine-4-carbonitrile

2-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-3-aminopyridine-4-carbonitrile (PubChem CID 134178208) has the molecular formula C28H24F2N6O and a molecular weight of 498.54 g/mol. Its IUPAC name is 2-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-3-aminopyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-3-aminopyridine-4-carbonitrile
PubChem CID134178208
Molecular FormulaC28H24F2N6O
Molecular Weight498.54 g/mol
Exact Mass498.20
IUPAC Name2-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-3-aminopyridine-4-carbonitrile
SMILESN#Cc1ccnc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC5NCCO[C@@H]5C4)c3c2)c1N
InChIInChI=1S/C28H24F2N6O/c29-19-9-18(10-20(30)12-19)22-14-35-23-2-1-16(27-26(32)17(13-31)3-5-34-27)11-21(23)28(22)36-7-4-24-25(15-36)37-8-6-33-24/h1-3,5,9-12,14,24-25,33H,4,6-8,15,32H2/t24?,25-/m1/s1
InChIKeyMVWLXFGLOGAICA-WUBHUQEYSA-N
XLogP4.26
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-3-aminopyridine-4-carbonitrile with MolForge

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Related Compounds

2-[4-[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-3-aminopyridine-4-carbonitrile
CID 134168322
2-[4-[(8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-4-ethynylpyridin-3-amine
CID 153295476
5-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-4-aminopyridine-3-carbonitrile
CID 134168324
5-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4-aminopyridine-3-carbonitrile
CID 175324322
2-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-4-methylpyridin-3-amine
CID 155295571
2-[5-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-6-(3-fluoro-5-methylphenyl)-1,8-naphthyridin-3-yl]-3-aminopyridine-4-carbonitrile
CID 134255296
2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3-fluorophenyl)quinolin-6-yl]-4-methylpyridin-3-amine
CID 139299815
5-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-3-(3,5-difluorophenyl)cinnolin-6-yl]-4-aminopyridine-3-carbonitrile
CID 175324297
5-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-2-methyl-1H-pyrimidin-6-one
CID 155295580
4-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-1-(oxetan-3-yl)pyrazol-5-amine
CID 175324281
N-[[3-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-2-pyridinyl]methylidene]hydroxylamine
CID 175383689
3-[4-[(4aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-3-(3-fluoro-5-methylphenyl)quinolin-6-yl]-2-hydroxybenzonitrile
CID 146676561

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-3-aminopyridine-4-carbonitrile?
The IUPAC name of 2-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-3-aminopyridine-4-carbonitrile (CID 134178208) is 2-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-3-aminopyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-3-aminopyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-3-aminopyridine-4-carbonitrile is N#Cc1ccnc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC5NCCO[C@@H]5C4)c3c2)c1N.
What is the InChIKey of 2-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-3-aminopyridine-4-carbonitrile?
The InChIKey is MVWLXFGLOGAICA-WUBHUQEYSA-N. The full InChI is InChI=1S/C28H24F2N6O/c29-19-9-18(10-20(30)12-19)22-14-35-23-2-1-16(27-26(32)17(13-31)3-5-34-27)11-21(23)28(22)36-7-4-24-25(15-36)37-8-6-33-24/h1-3,5,9-12,14,24-25,33H,4,6-8,15,32H2/t24?,25-/m1/s1.
What are the key properties of 2-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-3-aminopyridine-4-carbonitrile?
2-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-3-aminopyridine-4-carbonitrile has a molecular weight of 498.54 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-3-(3,5-difluorophenyl)quinolin-6-yl]-3-aminopyridine-4-carbonitrile is sourced from PubChem (CID 134178208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).