3-[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]-1H-pyridin-2-one

C27H24F2N4O2 — CID 134168327

IUPAC3-[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]-1H-pyridin-2-one
SMILESO=c1[nH]cccc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC4NCCO[C@@H]4C3)c2c1
InChIInChI=1S/C27H24F2N4O2/c28-18-10-17(11-19(29)13-18)22-14-32-23-4-3-16(20-2-1-6-31-27(20)34)12-21(23)26(22)33-8-5-24-25(15-33)35-9-7-30-24/h1-4,6,10-14,24-25,30H,5,7-9,15H2,(H,31,34)/t24?,25-/m1/s1
InChIKeyBSPJRLIOYFWPNV-WUBHUQEYSA-N
MW474.51 g/mol
LogP4.10
Rot. Bonds3

About 3-[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]-1H-pyridin-2-one

3-[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]-1H-pyridin-2-one (PubChem CID 134168327) has the molecular formula C27H24F2N4O2 and a molecular weight of 474.51 g/mol. Its IUPAC name is 3-[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]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[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]-1H-pyridin-2-one
PubChem CID134168327
Molecular FormulaC27H24F2N4O2
Molecular Weight474.51 g/mol
Exact Mass474.19
IUPAC Name3-[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]-1H-pyridin-2-one
SMILESO=c1[nH]cccc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC4NCCO[C@@H]4C3)c2c1
InChIInChI=1S/C27H24F2N4O2/c28-18-10-17(11-19(29)13-18)22-14-32-23-4-3-16(20-2-1-6-31-27(20)34)12-21(23)26(22)33-8-5-24-25(15-33)35-9-7-30-24/h1-4,6,10-14,24-25,30H,5,7-9,15H2,(H,31,34)/t24?,25-/m1/s1
InChIKeyBSPJRLIOYFWPNV-WUBHUQEYSA-N
XLogP4.10
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[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]-1H-pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[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]-1H-pyridin-2-one?
The IUPAC name of 3-[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]-1H-pyridin-2-one (CID 134168327) is 3-[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]-1H-pyridin-2-one.
What is the SMILES notation for 3-[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]-1H-pyridin-2-one?
The canonical SMILES for 3-[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]-1H-pyridin-2-one is O=c1[nH]cccc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC4NCCO[C@@H]4C3)c2c1.
What is the InChIKey of 3-[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]-1H-pyridin-2-one?
The InChIKey is BSPJRLIOYFWPNV-WUBHUQEYSA-N. The full InChI is InChI=1S/C27H24F2N4O2/c28-18-10-17(11-19(29)13-18)22-14-32-23-4-3-16(20-2-1-6-31-27(20)34)12-21(23)26(22)33-8-5-24-25(15-33)35-9-7-30-24/h1-4,6,10-14,24-25,30H,5,7-9,15H2,(H,31,34)/t24?,25-/m1/s1.
What are the key properties of 3-[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]-1H-pyridin-2-one?
3-[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]-1H-pyridin-2-one has a molecular weight of 474.51 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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]-1H-pyridin-2-one is sourced from PubChem (CID 134168327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).