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]-5-fluoro-1H-pyridin-2-one

C27H23F3N4O2 — CID 155295581

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]-5-fluoro-1H-pyridin-2-one
SMILESO=c1[nH]cc(F)cc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC4NCCO[C@@H]4C3)c2c1
InChIInChI=1S/C27H23F3N4O2/c28-17-7-16(8-18(29)10-17)22-13-32-23-2-1-15(20-11-19(30)12-33-27(20)35)9-21(23)26(22)34-5-3-24-25(14-34)36-6-4-31-24/h1-2,7-13,24-25,31H,3-6,14H2,(H,33,35)/t24?,25-/m1/s1
InChIKeyOPWXZWHTFGUOAC-WUBHUQEYSA-N
MW492.50 g/mol
LogP4.24
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]-5-fluoro-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]-5-fluoro-1H-pyridin-2-one (PubChem CID 155295581) has the molecular formula C27H23F3N4O2 and a molecular weight of 492.50 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]-5-fluoro-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]-5-fluoro-1H-pyridin-2-one
PubChem CID155295581
Molecular FormulaC27H23F3N4O2
Molecular Weight492.50 g/mol
Exact Mass492.18
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]-5-fluoro-1H-pyridin-2-one
SMILESO=c1[nH]cc(F)cc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC4NCCO[C@@H]4C3)c2c1
InChIInChI=1S/C27H23F3N4O2/c28-17-7-16(8-18(29)10-17)22-13-32-23-2-1-15(20-11-19(30)12-33-27(20)35)9-21(23)26(22)34-5-3-24-25(14-34)36-6-4-31-24/h1-2,7-13,24-25,31H,3-6,14H2,(H,33,35)/t24?,25-/m1/s1
InChIKeyOPWXZWHTFGUOAC-WUBHUQEYSA-N
XLogP4.24
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 54.24
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]-5-fluoro-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]-5-fluoro-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]-5-fluoro-1H-pyridin-2-one (CID 155295581) 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]-5-fluoro-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]-5-fluoro-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]-5-fluoro-1H-pyridin-2-one is O=c1[nH]cc(F)cc1-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]-5-fluoro-1H-pyridin-2-one?
The InChIKey is OPWXZWHTFGUOAC-WUBHUQEYSA-N. The full InChI is InChI=1S/C27H23F3N4O2/c28-17-7-16(8-18(29)10-17)22-13-32-23-2-1-15(20-11-19(30)12-33-27(20)35)9-21(23)26(22)34-5-3-24-25(14-34)36-6-4-31-24/h1-2,7-13,24-25,31H,3-6,14H2,(H,33,35)/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]-5-fluoro-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]-5-fluoro-1H-pyridin-2-one has a molecular weight of 492.50 g/mol, XLogP of 4.24, 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]-5-fluoro-1H-pyridin-2-one is sourced from PubChem (CID 155295581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).