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

C27H25F2N5O2 — CID 155295580

IUPAC5-[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
SMILESCc1ncc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC5NCCO[C@@H]5C4)c3c2)c(=O)[nH]1
InChIInChI=1S/C27H25F2N5O2/c1-15-31-13-22(27(35)33-15)16-2-3-23-20(10-16)26(34-6-4-24-25(14-34)36-7-5-30-24)21(12-32-23)17-8-18(28)11-19(29)9-17/h2-3,8-13,24-25,30H,4-7,14H2,1H3,(H,31,33,35)/t24?,25-/m1/s1
InChIKeyATQWSRPHRGXUOQ-WUBHUQEYSA-N
MW489.53 g/mol
LogP3.81
Rot. Bonds3

About 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

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 (PubChem CID 155295580) has the molecular formula C27H25F2N5O2 and a molecular weight of 489.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID155295580
Molecular FormulaC27H25F2N5O2
Molecular Weight489.53 g/mol
Exact Mass489.20
IUPAC Name5-[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
SMILESCc1ncc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC5NCCO[C@@H]5C4)c3c2)c(=O)[nH]1
InChIInChI=1S/C27H25F2N5O2/c1-15-31-13-22(27(35)33-15)16-2-3-23-20(10-16)26(34-6-4-24-25(14-34)36-7-5-30-24)21(12-32-23)17-8-18(28)11-19(29)9-17/h2-3,8-13,24-25,30H,4-7,14H2,1H3,(H,31,33,35)/t24?,25-/m1/s1
InChIKeyATQWSRPHRGXUOQ-WUBHUQEYSA-N
XLogP3.81
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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]-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-[(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]-3-aminopyridine-4-carbonitrile
CID 134178208
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
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
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
5-[4-[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-5-(3-fluoro-5-methylphenyl)-3-pyridinyl]-2-methylphenol
CID 118308011
(8aR)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine
CID 118057981

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ncc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC5NCCO[C@@H]5C4)c3c2)c(=O)[nH]1.
What is the InChIKey of 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?
The InChIKey is ATQWSRPHRGXUOQ-WUBHUQEYSA-N. The full InChI is InChI=1S/C27H25F2N5O2/c1-15-31-13-22(27(35)33-15)16-2-3-23-20(10-16)26(34-6-4-24-25(14-34)36-7-5-30-24)21(12-32-23)17-8-18(28)11-19(29)9-17/h2-3,8-13,24-25,30H,4-7,14H2,1H3,(H,31,33,35)/t24?,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 489.53 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155295580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).