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

C27H23F2N7O — CID 175324297

IUPAC5-[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
SMILESN#Cc1cncc(-c2ccc3nnc(-c4cc(F)cc(F)c4)c(N4CCC5NCCOC5C4)c3c2)c1N
InChIInChI=1S/C27H23F2N7O/c28-18-7-16(8-19(29)10-18)26-27(36-5-3-23-24(14-36)37-6-4-33-23)20-9-15(1-2-22(20)34-35-26)21-13-32-12-17(11-30)25(21)31/h1-2,7-10,12-13,23-24,33H,3-6,14H2,(H2,31,32)
InChIKeyVQKJCGOHZARNHR-UHFFFAOYSA-N
MW499.53 g/mol
LogP3.66
Rot. Bonds3

About 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

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 (PubChem CID 175324297) has the molecular formula C27H23F2N7O and a molecular weight of 499.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID175324297
Molecular FormulaC27H23F2N7O
Molecular Weight499.53 g/mol
Exact Mass499.19
IUPAC Name5-[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
SMILESN#Cc1cncc(-c2ccc3nnc(-c4cc(F)cc(F)c4)c(N4CCC5NCCOC5C4)c3c2)c1N
InChIInChI=1S/C27H23F2N7O/c28-18-7-16(8-19(29)10-18)26-27(36-5-3-23-24(14-36)37-6-4-33-23)20-9-15(1-2-22(20)34-35-26)21-13-32-12-17(11-30)25(21)31/h1-2,7-10,12-13,23-24,33H,3-6,14H2,(H2,31,32)
InChIKeyVQKJCGOHZARNHR-UHFFFAOYSA-N
XLogP3.66
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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,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-[(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
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-[(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
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1cncc(-c2ccc3nnc(-c4cc(F)cc(F)c4)c(N4CCC5NCCOC5C4)c3c2)c1N.
What is the InChIKey of 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?
The InChIKey is VQKJCGOHZARNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N7O/c28-18-7-16(8-19(29)10-18)26-27(36-5-3-23-24(14-36)37-6-4-33-23)20-9-15(1-2-22(20)34-35-26)21-13-32-12-17(11-30)25(21)31/h1-2,7-10,12-13,23-24,33H,3-6,14H2,(H2,31,32).
What are the key properties of 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?
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 has a molecular weight of 499.53 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175324297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).