2-[4-[(4aR,8aR)-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]pyridin-3-ol

C28H27FN4O2 — CID 146676613

IUPAC2-[4-[(4aR,8aR)-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]pyridin-3-ol
SMILESCc1cc(F)cc(-c2cnc3ccc(-c4ncccc4O)cc3c2N2CC[C@H]3OCCN[C@@H]3C2)c1
InChIInChI=1S/C28H27FN4O2/c1-17-11-19(13-20(29)12-17)22-15-32-23-5-4-18(27-25(34)3-2-7-31-27)14-21(23)28(22)33-9-6-26-24(16-33)30-8-10-35-26/h2-5,7,11-15,24,26,30,34H,6,8-10,16H2,1H3/t24-,26-/m1/s1
InChIKeyYBZMKAMYYVQSIZ-AOYPEHQESA-N
MW470.55 g/mol
LogP4.68
Rot. Bonds3

About 2-[4-[(4aR,8aR)-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]pyridin-3-ol

2-[4-[(4aR,8aR)-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]pyridin-3-ol (PubChem CID 146676613) has the molecular formula C28H27FN4O2 and a molecular weight of 470.55 g/mol. Its IUPAC name is 2-[4-[(4aR,8aR)-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]pyridin-3-ol.

Molecular Properties

Compound Name2-[4-[(4aR,8aR)-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]pyridin-3-ol
PubChem CID146676613
Molecular FormulaC28H27FN4O2
Molecular Weight470.55 g/mol
Exact Mass470.21
IUPAC Name2-[4-[(4aR,8aR)-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]pyridin-3-ol
SMILESCc1cc(F)cc(-c2cnc3ccc(-c4ncccc4O)cc3c2N2CC[C@H]3OCCN[C@@H]3C2)c1
InChIInChI=1S/C28H27FN4O2/c1-17-11-19(13-20(29)12-17)22-15-32-23-5-4-18(27-25(34)3-2-7-31-27)14-21(23)28(22)33-9-6-26-24(16-33)30-8-10-35-26/h2-5,7,11-15,24,26,30,34H,6,8-10,16H2,1H3/t24-,26-/m1/s1
InChIKeyYBZMKAMYYVQSIZ-AOYPEHQESA-N
XLogP4.68
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(4aR,8aR)-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]pyridin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4aR,8aR)-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]pyridin-3-ol?
The IUPAC name of 2-[4-[(4aR,8aR)-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]pyridin-3-ol (CID 146676613) is 2-[4-[(4aR,8aR)-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]pyridin-3-ol.
What is the SMILES notation for 2-[4-[(4aR,8aR)-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]pyridin-3-ol?
The canonical SMILES for 2-[4-[(4aR,8aR)-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]pyridin-3-ol is Cc1cc(F)cc(-c2cnc3ccc(-c4ncccc4O)cc3c2N2CC[C@H]3OCCN[C@@H]3C2)c1.
What is the InChIKey of 2-[4-[(4aR,8aR)-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]pyridin-3-ol?
The InChIKey is YBZMKAMYYVQSIZ-AOYPEHQESA-N. The full InChI is InChI=1S/C28H27FN4O2/c1-17-11-19(13-20(29)12-17)22-15-32-23-5-4-18(27-25(34)3-2-7-31-27)14-21(23)28(22)33-9-6-26-24(16-33)30-8-10-35-26/h2-5,7,11-15,24,26,30,34H,6,8-10,16H2,1H3/t24-,26-/m1/s1.
What are the key properties of 2-[4-[(4aR,8aR)-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]pyridin-3-ol?
2-[4-[(4aR,8aR)-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]pyridin-3-ol has a molecular weight of 470.55 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4aR,8aR)-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]pyridin-3-ol is sourced from PubChem (CID 146676613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).