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

C22H29FN4O2 — CID 90468733

IUPAC[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-[3-[(1S)-1-[2-(2-fluoropropan-2-yl)phenyl]ethyl]imidazol-4-yl]methanone
SMILESC[C@@H](c1ccccc1C(C)(C)F)n1cncc1C(=O)N1CC[C@H]2NCCO[C@@H]2C1
InChIInChI=1S/C22H29FN4O2/c1-15(16-6-4-5-7-17(16)22(2,3)23)27-14-24-12-19(27)21(28)26-10-8-18-20(13-26)29-11-9-25-18/h4-7,12,14-15,18,20,25H,8-11,13H2,1-3H3/t15-,18+,20+/m0/s1
InChIKeyFHBDHZIENOAVLP-QKYXUNIQSA-N
MW400.50 g/mol
LogP2.90
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-(2-fluoropropan-2-yl)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-(2-fluoropropan-2-yl)phenyl]ethyl]imidazol-4-yl]methanone (PubChem CID 90468733) has the molecular formula C22H29FN4O2 and a molecular weight of 400.50 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-(2-fluoropropan-2-yl)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-(2-fluoropropan-2-yl)phenyl]ethyl]imidazol-4-yl]methanone
PubChem CID90468733
Molecular FormulaC22H29FN4O2
Molecular Weight400.50 g/mol
Exact Mass400.23
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-(2-fluoropropan-2-yl)phenyl]ethyl]imidazol-4-yl]methanone
SMILESC[C@@H](c1ccccc1C(C)(C)F)n1cncc1C(=O)N1CC[C@H]2NCCO[C@@H]2C1
InChIInChI=1S/C22H29FN4O2/c1-15(16-6-4-5-7-17(16)22(2,3)23)27-14-24-12-19(27)21(28)26-10-8-18-20(13-26)29-11-9-25-18/h4-7,12,14-15,18,20,25H,8-11,13H2,1-3H3/t15-,18+,20+/m0/s1
InChIKeyFHBDHZIENOAVLP-QKYXUNIQSA-N
XLogP2.90
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.90
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-(2-fluoropropan-2-yl)phenyl]ethyl]imidazol-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(2-fluoropropan-2-yl)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-(2-fluoropropan-2-yl)phenyl]ethyl]imidazol-4-yl]methanone (CID 90468733) is [(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-[3-[(1S)-1-[2-(2-fluoropropan-2-yl)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-(2-fluoropropan-2-yl)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-(2-fluoropropan-2-yl)phenyl]ethyl]imidazol-4-yl]methanone is C[C@@H](c1ccccc1C(C)(C)F)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-(2-fluoropropan-2-yl)phenyl]ethyl]imidazol-4-yl]methanone?
The InChIKey is FHBDHZIENOAVLP-QKYXUNIQSA-N. The full InChI is InChI=1S/C22H29FN4O2/c1-15(16-6-4-5-7-17(16)22(2,3)23)27-14-24-12-19(27)21(28)26-10-8-18-20(13-26)29-11-9-25-18/h4-7,12,14-15,18,20,25H,8-11,13H2,1-3H3/t15-,18+,20+/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-(2-fluoropropan-2-yl)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-(2-fluoropropan-2-yl)phenyl]ethyl]imidazol-4-yl]methanone has a molecular weight of 400.50 g/mol, XLogP of 2.90, 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-(2-fluoropropan-2-yl)phenyl]ethyl]imidazol-4-yl]methanone is sourced from PubChem (CID 90468733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).