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-pyrazin-2-one

C26H23F2N5O2 — CID 153295482

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-pyrazin-2-one
SMILESO=c1[nH]ccnc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC4NCCO[C@@H]4C3)c2c1
InChIInChI=1S/C26H23F2N5O2/c27-17-9-16(10-18(28)12-17)20-13-32-21-2-1-15(24-26(34)31-5-4-30-24)11-19(21)25(20)33-7-3-22-23(14-33)35-8-6-29-22/h1-2,4-5,9-13,22-23,29H,3,6-8,14H2,(H,31,34)/t22?,23-/m1/s1
InChIKeyVHRXJEIFODLDKL-OZAIVSQSSA-N
MW475.50 g/mol
LogP3.50
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-pyrazin-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-pyrazin-2-one (PubChem CID 153295482) has the molecular formula C26H23F2N5O2 and a molecular weight of 475.50 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]-1H-pyrazin-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-pyrazin-2-one
PubChem CID153295482
Molecular FormulaC26H23F2N5O2
Molecular Weight475.50 g/mol
Exact Mass475.18
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]-1H-pyrazin-2-one
SMILESO=c1[nH]ccnc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC4NCCO[C@@H]4C3)c2c1
InChIInChI=1S/C26H23F2N5O2/c27-17-9-16(10-18(28)12-17)20-13-32-21-2-1-15(24-26(34)31-5-4-30-24)11-19(21)25(20)33-7-3-22-23(14-33)35-8-6-29-22/h1-2,4-5,9-13,22-23,29H,3,6-8,14H2,(H,31,34)/t22?,23-/m1/s1
InChIKeyVHRXJEIFODLDKL-OZAIVSQSSA-N
XLogP3.50
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-pyrazin-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-pyrazin-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-pyrazin-2-one (CID 153295482) 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-pyrazin-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-pyrazin-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-pyrazin-2-one is O=c1[nH]ccnc1-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-pyrazin-2-one?
The InChIKey is VHRXJEIFODLDKL-OZAIVSQSSA-N. The full InChI is InChI=1S/C26H23F2N5O2/c27-17-9-16(10-18(28)12-17)20-13-32-21-2-1-15(24-26(34)31-5-4-30-24)11-19(21)25(20)33-7-3-22-23(14-33)35-8-6-29-22/h1-2,4-5,9-13,22-23,29H,3,6-8,14H2,(H,31,34)/t22?,23-/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-pyrazin-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-pyrazin-2-one has a molecular weight of 475.50 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 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-pyrazin-2-one is sourced from PubChem (CID 153295482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).