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

C25H36FN5O2 — CID 123554357

IUPAC1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl-[3-[1-[2-[(4-fluoropiperidin-1-yl)methyl]phenyl]ethyl]imidazol-4-yl]methanol
SMILESCC(c1ccccc1CN1CCC(F)CC1)n1cncc1C(O)N1CCC2NCCOC2C1
InChIInChI=1S/C25H36FN5O2/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/h2-5,14,17-18,20,22,24-25,28,32H,6-13,15-16H2,1H3
InChIKeyXGXQMCRMOIRBBR-UHFFFAOYSA-N
MW457.59 g/mol
LogP2.48
Rot. Bonds6

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

1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl-[3-[1-[2-[(4-fluoropiperidin-1-yl)methyl]phenyl]ethyl]imidazol-4-yl]methanol (PubChem CID 123554357) has the molecular formula C25H36FN5O2 and a molecular weight of 457.59 g/mol. Its IUPAC name is 1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl-[3-[1-[2-[(4-fluoropiperidin-1-yl)methyl]phenyl]ethyl]imidazol-4-yl]methanol.

Molecular Properties

Compound Name1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl-[3-[1-[2-[(4-fluoropiperidin-1-yl)methyl]phenyl]ethyl]imidazol-4-yl]methanol
PubChem CID123554357
Molecular FormulaC25H36FN5O2
Molecular Weight457.59 g/mol
Exact Mass457.29
IUPAC Name1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl-[3-[1-[2-[(4-fluoropiperidin-1-yl)methyl]phenyl]ethyl]imidazol-4-yl]methanol
SMILESCC(c1ccccc1CN1CCC(F)CC1)n1cncc1C(O)N1CCC2NCCOC2C1
InChIInChI=1S/C25H36FN5O2/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/h2-5,14,17-18,20,22,24-25,28,32H,6-13,15-16H2,1H3
InChIKeyXGXQMCRMOIRBBR-UHFFFAOYSA-N
XLogP2.48
TPSA65.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.59
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl-[3-[1-[2-[(4-fluoropiperidin-1-yl)methyl]phenyl]ethyl]imidazol-4-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl-[3-[1-[2-[(4-fluoropiperidin-1-yl)methyl]phenyl]ethyl]imidazol-4-yl]methanol?
The IUPAC name of 1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl-[3-[1-[2-[(4-fluoropiperidin-1-yl)methyl]phenyl]ethyl]imidazol-4-yl]methanol (CID 123554357) is 1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl-[3-[1-[2-[(4-fluoropiperidin-1-yl)methyl]phenyl]ethyl]imidazol-4-yl]methanol.
What is the SMILES notation for 1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl-[3-[1-[2-[(4-fluoropiperidin-1-yl)methyl]phenyl]ethyl]imidazol-4-yl]methanol?
The canonical SMILES for 1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl-[3-[1-[2-[(4-fluoropiperidin-1-yl)methyl]phenyl]ethyl]imidazol-4-yl]methanol is CC(c1ccccc1CN1CCC(F)CC1)n1cncc1C(O)N1CCC2NCCOC2C1.
What is the InChIKey of 1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl-[3-[1-[2-[(4-fluoropiperidin-1-yl)methyl]phenyl]ethyl]imidazol-4-yl]methanol?
The InChIKey is XGXQMCRMOIRBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36FN5O2/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/h2-5,14,17-18,20,22,24-25,28,32H,6-13,15-16H2,1H3.
What are the key properties of 1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl-[3-[1-[2-[(4-fluoropiperidin-1-yl)methyl]phenyl]ethyl]imidazol-4-yl]methanol?
1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl-[3-[1-[2-[(4-fluoropiperidin-1-yl)methyl]phenyl]ethyl]imidazol-4-yl]methanol has a molecular weight of 457.59 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl-[3-[1-[2-[(4-fluoropiperidin-1-yl)methyl]phenyl]ethyl]imidazol-4-yl]methanol is sourced from PubChem (CID 123554357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).