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

C25H34FN5O2 — CID 90468732

IUPAC[(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-[3-[(1S)-1-[2-[(4-fluoropiperidin-1-yl)methyl]phenyl]ethyl]imidazol-4-yl]methanone
SMILESC[C@@H](c1ccccc1CN1CCC(F)CC1)n1cncc1C(=O)N1CC[C@H]2NCCO[C@@H]2C1
InChIInChI=1S/C25H34FN5O2/c1-18(21-5-3-2-4-19(21)15-29-10-6-20(26)7-11-29)31-17-27-14-23(31)25(32)30-12-8-22-24(16-30)33-13-9-28-22/h2-5,14,17-18,20,22,24,28H,6-13,15-16H2,1H3/t18-,22+,24+/m0/s1
InChIKeyJHHQKHOHKLRMNG-KUWBRRTOSA-N
MW455.58 g/mol
LogP2.63
Rot. Bonds5

About [(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-[3-[(1S)-1-[2-[(4-fluoropiperidin-1-yl)methyl]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-[(4-fluoropiperidin-1-yl)methyl]phenyl]ethyl]imidazol-4-yl]methanone (PubChem CID 90468732) has the molecular formula C25H34FN5O2 and a molecular weight of 455.58 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-[(4-fluoropiperidin-1-yl)methyl]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-[(4-fluoropiperidin-1-yl)methyl]phenyl]ethyl]imidazol-4-yl]methanone
PubChem CID90468732
Molecular FormulaC25H34FN5O2
Molecular Weight455.58 g/mol
Exact Mass455.27
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-[(4-fluoropiperidin-1-yl)methyl]phenyl]ethyl]imidazol-4-yl]methanone
SMILESC[C@@H](c1ccccc1CN1CCC(F)CC1)n1cncc1C(=O)N1CC[C@H]2NCCO[C@@H]2C1
InChIInChI=1S/C25H34FN5O2/c1-18(21-5-3-2-4-19(21)15-29-10-6-20(26)7-11-29)31-17-27-14-23(31)25(32)30-12-8-22-24(16-30)33-13-9-28-22/h2-5,14,17-18,20,22,24,28H,6-13,15-16H2,1H3/t18-,22+,24+/m0/s1
InChIKeyJHHQKHOHKLRMNG-KUWBRRTOSA-N
XLogP2.63
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-[3-[(1S)-1-[2-[(4-fluoropiperidin-1-yl)methyl]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-[(4-fluoropiperidin-1-yl)methyl]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-[(4-fluoropiperidin-1-yl)methyl]phenyl]ethyl]imidazol-4-yl]methanone (CID 90468732) is [(4aR,8aR)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-[3-[(1S)-1-[2-[(4-fluoropiperidin-1-yl)methyl]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-[(4-fluoropiperidin-1-yl)methyl]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-[(4-fluoropiperidin-1-yl)methyl]phenyl]ethyl]imidazol-4-yl]methanone is C[C@@H](c1ccccc1CN1CCC(F)CC1)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-[(4-fluoropiperidin-1-yl)methyl]phenyl]ethyl]imidazol-4-yl]methanone?
The InChIKey is JHHQKHOHKLRMNG-KUWBRRTOSA-N. The full InChI is InChI=1S/C25H34FN5O2/c1-18(21-5-3-2-4-19(21)15-29-10-6-20(26)7-11-29)31-17-27-14-23(31)25(32)30-12-8-22-24(16-30)33-13-9-28-22/h2-5,14,17-18,20,22,24,28H,6-13,15-16H2,1H3/t18-,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-[(4-fluoropiperidin-1-yl)methyl]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-[(4-fluoropiperidin-1-yl)methyl]phenyl]ethyl]imidazol-4-yl]methanone has a molecular weight of 455.58 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-[(4-fluoropiperidin-1-yl)methyl]phenyl]ethyl]imidazol-4-yl]methanone is sourced from PubChem (CID 90468732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).