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

C29H25F2N5O — CID 153295476

IUPAC2-[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
SMILESC#Cc1ccnc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CC[C@H]5NCCOC5C4)c3c2)c1N
InChIInChI=1S/C29H25F2N5O/c1-2-17-5-7-34-28(27(17)32)18-3-4-24-22(13-18)29(36-9-6-25-26(16-36)37-10-8-33-25)23(15-35-24)19-11-20(30)14-21(31)12-19/h1,3-5,7,11-15,25-26,33H,6,8-10,16,32H2/t25-,26?/m1/s1
InChIKeyCLLXGBPIKNBMHR-DCWQJPKNSA-N
MW497.55 g/mol
LogP4.37
Rot. Bonds3

About 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

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 (PubChem CID 153295476) has the molecular formula C29H25F2N5O and a molecular weight of 497.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID153295476
Molecular FormulaC29H25F2N5O
Molecular Weight497.55 g/mol
Exact Mass497.20
IUPAC Name2-[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
SMILESC#Cc1ccnc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CC[C@H]5NCCOC5C4)c3c2)c1N
InChIInChI=1S/C29H25F2N5O/c1-2-17-5-7-34-28(27(17)32)18-3-4-24-22(13-18)29(36-9-6-25-26(16-36)37-10-8-33-25)23(15-35-24)19-11-20(30)14-21(31)12-19/h1,3-5,7,11-15,25-26,33H,6,8-10,16,32H2/t25-,26?/m1/s1
InChIKeyCLLXGBPIKNBMHR-DCWQJPKNSA-N
XLogP4.37
TPSA76.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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

Launch Full Analysis

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-[(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
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
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
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
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-[(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
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
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
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
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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#Cc1ccnc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CC[C@H]5NCCOC5C4)c3c2)c1N.
What is the InChIKey of 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?
The InChIKey is CLLXGBPIKNBMHR-DCWQJPKNSA-N. The full InChI is InChI=1S/C29H25F2N5O/c1-2-17-5-7-34-28(27(17)32)18-3-4-24-22(13-18)29(36-9-6-25-26(16-36)37-10-8-33-25)23(15-35-24)19-11-20(30)14-21(31)12-19/h1,3-5,7,11-15,25-26,33H,6,8-10,16,32H2/t25-,26?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 497.55 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153295476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).