[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-[3-[(1S)-1-[2-(3-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone

C25H27FN4O2 — CID 121290173

IUPAC[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-[3-[(1S)-1-[2-(3-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone
SMILESC[C@@H](c1ccccc1-c1cccc(F)c1)n1cncc1C(=O)N1CC[C@H]2NCCO[C@@H]2C1
InChIInChI=1S/C25H27FN4O2/c1-17(20-7-2-3-8-21(20)18-5-4-6-19(26)13-18)30-16-27-14-23(30)25(31)29-11-9-22-24(15-29)32-12-10-28-22/h2-8,13-14,16-17,22,24,28H,9-12,15H2,1H3/t17-,22+,24+/m0/s1
InChIKeyPECLSSBETFOMMF-VXWZWFMZSA-N
MW434.52 g/mol
LogP3.50
Rot. Bonds4

About [(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-[3-[(1S)-1-[2-(3-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone

[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-[3-[(1S)-1-[2-(3-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone (PubChem CID 121290173) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is [(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-[3-[(1S)-1-[2-(3-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone.

Molecular Properties

Compound Name[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-[3-[(1S)-1-[2-(3-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone
PubChem CID121290173
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC Name[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-[3-[(1S)-1-[2-(3-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone
SMILESC[C@@H](c1ccccc1-c1cccc(F)c1)n1cncc1C(=O)N1CC[C@H]2NCCO[C@@H]2C1
InChIInChI=1S/C25H27FN4O2/c1-17(20-7-2-3-8-21(20)18-5-4-6-19(26)13-18)30-16-27-14-23(30)25(31)29-11-9-22-24(15-29)32-12-10-28-22/h2-8,13-14,16-17,22,24,28H,9-12,15H2,1H3/t17-,22+,24+/m0/s1
InChIKeyPECLSSBETFOMMF-VXWZWFMZSA-N
XLogP3.50
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-[3-[(1S)-1-[2-(3-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-[3-[(1S)-1-[2-(3-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone?
The IUPAC name of [(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-[3-[(1S)-1-[2-(3-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone (CID 121290173) is [(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-[3-[(1S)-1-[2-(3-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone.
What is the SMILES notation for [(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-[3-[(1S)-1-[2-(3-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone?
The canonical SMILES for [(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-[3-[(1S)-1-[2-(3-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone is C[C@@H](c1ccccc1-c1cccc(F)c1)n1cncc1C(=O)N1CC[C@H]2NCCO[C@@H]2C1.
What is the InChIKey of [(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-[3-[(1S)-1-[2-(3-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone?
The InChIKey is PECLSSBETFOMMF-VXWZWFMZSA-N. The full InChI is InChI=1S/C25H27FN4O2/c1-17(20-7-2-3-8-21(20)18-5-4-6-19(26)13-18)30-16-27-14-23(30)25(31)29-11-9-22-24(15-29)32-12-10-28-22/h2-8,13-14,16-17,22,24,28H,9-12,15H2,1H3/t17-,22+,24+/m0/s1.
What are the key properties of [(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-[3-[(1S)-1-[2-(3-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone?
[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-[3-[(1S)-1-[2-(3-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone has a molecular weight of 434.52 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-[3-[(1S)-1-[2-(3-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone is sourced from PubChem (CID 121290173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).