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

C26H29FN4O2 — CID 121290200

IUPAC(4a-methyl-2,3,5,7,8,8a-hexahydro-1H-pyrido[3,4-b][1,4]oxazin-6-yl)-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone
SMILESC[C@@H](c1ccccc1-c1ccc(F)cc1)n1cncc1C(=O)N1CCC2NCCOC2(C)C1
InChIInChI=1S/C26H29FN4O2/c1-18(21-5-3-4-6-22(21)19-7-9-20(27)10-8-19)31-17-28-15-23(31)25(32)30-13-11-24-26(2,16-30)33-14-12-29-24/h3-10,15,17-18,24,29H,11-14,16H2,1-2H3/t18-,24?,26?/m0/s1
InChIKeyUQMFUSKIVUOSDE-UBSBWAOCSA-N
MW448.54 g/mol
LogP3.89
Rot. Bonds4

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

(4a-methyl-2,3,5,7,8,8a-hexahydro-1H-pyrido[3,4-b][1,4]oxazin-6-yl)-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone (PubChem CID 121290200) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is (4a-methyl-2,3,5,7,8,8a-hexahydro-1H-pyrido[3,4-b][1,4]oxazin-6-yl)-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone.

Molecular Properties

Compound Name(4a-methyl-2,3,5,7,8,8a-hexahydro-1H-pyrido[3,4-b][1,4]oxazin-6-yl)-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone
PubChem CID121290200
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC Name(4a-methyl-2,3,5,7,8,8a-hexahydro-1H-pyrido[3,4-b][1,4]oxazin-6-yl)-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone
SMILESC[C@@H](c1ccccc1-c1ccc(F)cc1)n1cncc1C(=O)N1CCC2NCCOC2(C)C1
InChIInChI=1S/C26H29FN4O2/c1-18(21-5-3-4-6-22(21)19-7-9-20(27)10-8-19)31-17-28-15-23(31)25(32)30-13-11-24-26(2,16-30)33-14-12-29-24/h3-10,15,17-18,24,29H,11-14,16H2,1-2H3/t18-,24?,26?/m0/s1
InChIKeyUQMFUSKIVUOSDE-UBSBWAOCSA-N
XLogP3.89
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (4a-methyl-2,3,5,7,8,8a-hexahydro-1H-pyrido[3,4-b][1,4]oxazin-6-yl)-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone?
The IUPAC name of (4a-methyl-2,3,5,7,8,8a-hexahydro-1H-pyrido[3,4-b][1,4]oxazin-6-yl)-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone (CID 121290200) is (4a-methyl-2,3,5,7,8,8a-hexahydro-1H-pyrido[3,4-b][1,4]oxazin-6-yl)-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone.
What is the SMILES notation for (4a-methyl-2,3,5,7,8,8a-hexahydro-1H-pyrido[3,4-b][1,4]oxazin-6-yl)-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone?
The canonical SMILES for (4a-methyl-2,3,5,7,8,8a-hexahydro-1H-pyrido[3,4-b][1,4]oxazin-6-yl)-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone is C[C@@H](c1ccccc1-c1ccc(F)cc1)n1cncc1C(=O)N1CCC2NCCOC2(C)C1.
What is the InChIKey of (4a-methyl-2,3,5,7,8,8a-hexahydro-1H-pyrido[3,4-b][1,4]oxazin-6-yl)-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone?
The InChIKey is UQMFUSKIVUOSDE-UBSBWAOCSA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-18(21-5-3-4-6-22(21)19-7-9-20(27)10-8-19)31-17-28-15-23(31)25(32)30-13-11-24-26(2,16-30)33-14-12-29-24/h3-10,15,17-18,24,29H,11-14,16H2,1-2H3/t18-,24?,26?/m0/s1.
What are the key properties of (4a-methyl-2,3,5,7,8,8a-hexahydro-1H-pyrido[3,4-b][1,4]oxazin-6-yl)-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone?
(4a-methyl-2,3,5,7,8,8a-hexahydro-1H-pyrido[3,4-b][1,4]oxazin-6-yl)-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone has a molecular weight of 448.54 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4a-methyl-2,3,5,7,8,8a-hexahydro-1H-pyrido[3,4-b][1,4]oxazin-6-yl)-[3-[(1S)-1-[2-(4-fluorophenyl)phenyl]ethyl]imidazol-4-yl]methanone is sourced from PubChem (CID 121290200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).