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

C26H28FN3O2 — CID 118308011

IUPAC5-[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
SMILESCc1cc(F)cc(-c2cncc(-c3ccc(C)c(O)c3)c2N2CC[C@H]3NCCO[C@@H]3C2)c1
InChIInChI=1S/C26H28FN3O2/c1-16-9-19(11-20(27)10-16)22-14-28-13-21(18-4-3-17(2)24(31)12-18)26(22)30-7-5-23-25(15-30)32-8-6-29-23/h3-4,9-14,23,25,29,31H,5-8,15H2,1-2H3/t23-,25-/m1/s1
InChIKeyGOOMIBHCZNLJGE-ILBGXUMGSA-N
MW433.53 g/mol
LogP4.44
Rot. Bonds3

About 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

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 (PubChem CID 118308011) has the molecular formula C26H28FN3O2 and a molecular weight of 433.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID118308011
Molecular FormulaC26H28FN3O2
Molecular Weight433.53 g/mol
Exact Mass433.22
IUPAC Name5-[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
SMILESCc1cc(F)cc(-c2cncc(-c3ccc(C)c(O)c3)c2N2CC[C@H]3NCCO[C@@H]3C2)c1
InChIInChI=1S/C26H28FN3O2/c1-16-9-19(11-20(27)10-16)22-14-28-13-21(18-4-3-17(2)24(31)12-18)26(22)30-7-5-23-25(15-30)32-8-6-29-23/h3-4,9-14,23,25,29,31H,5-8,15H2,1-2H3/t23-,25-/m1/s1
InChIKeyGOOMIBHCZNLJGE-ILBGXUMGSA-N
XLogP4.44
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

(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
2-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]-5-(trifluoromethyl)phenol
CID 118308015
6-[3-(3-fluoro-5-methoxyphenyl)-5-(1H-indazol-6-yl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine
CID 118308035
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-[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
(4aS,8aS)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine;(4aR,8aR)-6-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methoxyphenyl)-4-pyridinyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazine
CID 159243997
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-[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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(F)cc(-c2cncc(-c3ccc(C)c(O)c3)c2N2CC[C@H]3NCCO[C@@H]3C2)c1.
What is the InChIKey of 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?
The InChIKey is GOOMIBHCZNLJGE-ILBGXUMGSA-N. The full InChI is InChI=1S/C26H28FN3O2/c1-16-9-19(11-20(27)10-16)22-14-28-13-21(18-4-3-17(2)24(31)12-18)26(22)30-7-5-23-25(15-30)32-8-6-29-23/h3-4,9-14,23,25,29,31H,5-8,15H2,1-2H3/t23-,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 433.53 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118308011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).