5-[(E)-2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]ethenyl]pyridine-3-carbonitrile

C27H26FN5O2 — CID 90070213

IUPAC5-[(E)-2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]ethenyl]pyridine-3-carbonitrile
SMILESCOc1cc(F)cc(-c2cncc(/C=C/c3cncc(C#N)c3)c2N2CC[C@@H]3NCCO[C@H]3C2)c1
InChIInChI=1S/C27H26FN5O2/c1-34-23-10-21(9-22(28)11-23)24-16-31-15-20(3-2-18-8-19(12-29)14-30-13-18)27(24)33-6-4-25-26(17-33)35-7-5-32-25/h2-3,8-11,13-16,25-26,32H,4-7,17H2,1H3/b3-2+/t25-,26-/m0/s1
InChIKeyBYLQASKTWDEJQV-FIIIRWLOSA-N
MW471.54 g/mol
LogP3.90
Rot. Bonds5

About 5-[(E)-2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]ethenyl]pyridine-3-carbonitrile

5-[(E)-2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]ethenyl]pyridine-3-carbonitrile (PubChem CID 90070213) has the molecular formula C27H26FN5O2 and a molecular weight of 471.54 g/mol. Its IUPAC name is 5-[(E)-2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]ethenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(E)-2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]ethenyl]pyridine-3-carbonitrile
PubChem CID90070213
Molecular FormulaC27H26FN5O2
Molecular Weight471.54 g/mol
Exact Mass471.21
IUPAC Name5-[(E)-2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]ethenyl]pyridine-3-carbonitrile
SMILESCOc1cc(F)cc(-c2cncc(/C=C/c3cncc(C#N)c3)c2N2CC[C@@H]3NCCO[C@H]3C2)c1
InChIInChI=1S/C27H26FN5O2/c1-34-23-10-21(9-22(28)11-23)24-16-31-15-20(3-2-18-8-19(12-29)14-30-13-18)27(24)33-6-4-25-26(17-33)35-7-5-32-25/h2-3,8-11,13-16,25-26,32H,4-7,17H2,1H3/b3-2+/t25-,26-/m0/s1
InChIKeyBYLQASKTWDEJQV-FIIIRWLOSA-N
XLogP3.90
TPSA83.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]ethenyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[(E)-2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]ethenyl]pyridine-3-carbonitrile (CID 90070213) is 5-[(E)-2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]ethenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[(E)-2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]ethenyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[(E)-2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]ethenyl]pyridine-3-carbonitrile is COc1cc(F)cc(-c2cncc(/C=C/c3cncc(C#N)c3)c2N2CC[C@@H]3NCCO[C@H]3C2)c1.
What is the InChIKey of 5-[(E)-2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]ethenyl]pyridine-3-carbonitrile?
The InChIKey is BYLQASKTWDEJQV-FIIIRWLOSA-N. The full InChI is InChI=1S/C27H26FN5O2/c1-34-23-10-21(9-22(28)11-23)24-16-31-15-20(3-2-18-8-19(12-29)14-30-13-18)27(24)33-6-4-25-26(17-33)35-7-5-32-25/h2-3,8-11,13-16,25-26,32H,4-7,17H2,1H3/b3-2+/t25-,26-/m0/s1.
What are the key properties of 5-[(E)-2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]ethenyl]pyridine-3-carbonitrile?
5-[(E)-2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]ethenyl]pyridine-3-carbonitrile has a molecular weight of 471.54 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-5-(3-fluoro-5-methoxyphenyl)-3-pyridinyl]ethenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 90070213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).