(4S,9aR)-8-[1-(2-fluorophenyl)piperidin-4-yl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine

C21H32FN3O — CID 155915477

IUPAC(4S,9aR)-8-[1-(2-fluorophenyl)piperidin-4-yl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
SMILESCCC[C@H]1COC[C@H]2CN(C3CCN(c4ccccc4F)CC3)CCN12
InChIInChI=1S/C21H32FN3O/c1-2-5-18-15-26-16-19-14-24(12-13-25(18)19)17-8-10-23(11-9-17)21-7-4-3-6-20(21)22/h3-4,6-7,17-19H,2,5,8-16H2,1H3/t18-,19+/m0/s1
InChIKeyIENMNXABGALNMS-RBUKOAKNSA-N
MW361.51 g/mol
LogP2.98
Rot. Bonds4

About (4S,9aR)-8-[1-(2-fluorophenyl)piperidin-4-yl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine

(4S,9aR)-8-[1-(2-fluorophenyl)piperidin-4-yl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine (PubChem CID 155915477) has the molecular formula C21H32FN3O and a molecular weight of 361.51 g/mol. Its IUPAC name is (4S,9aR)-8-[1-(2-fluorophenyl)piperidin-4-yl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine.

Molecular Properties

Compound Name(4S,9aR)-8-[1-(2-fluorophenyl)piperidin-4-yl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
PubChem CID155915477
Molecular FormulaC21H32FN3O
Molecular Weight361.51 g/mol
Exact Mass361.25
IUPAC Name(4S,9aR)-8-[1-(2-fluorophenyl)piperidin-4-yl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
SMILESCCC[C@H]1COC[C@H]2CN(C3CCN(c4ccccc4F)CC3)CCN12
InChIInChI=1S/C21H32FN3O/c1-2-5-18-15-26-16-19-14-24(12-13-25(18)19)17-8-10-23(11-9-17)21-7-4-3-6-20(21)22/h3-4,6-7,17-19H,2,5,8-16H2,1H3/t18-,19+/m0/s1
InChIKeyIENMNXABGALNMS-RBUKOAKNSA-N
XLogP2.98
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S,9aR)-8-[1-(2-fluorophenyl)piperidin-4-yl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine with MolForge

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Related Compounds

(4S,9aR)-8-[1-(4-methoxyphenyl)piperidin-4-yl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 155917775
1-cyclohexyl-4-(2-fluorophenyl)piperazine;propane
CID 143719363
2-[(2R)-1-[(2-ethoxyphenyl)methyl]-4-[1-(2-fluorophenyl)piperidin-4-yl]piperazin-2-yl]ethanol
CID 98586511
(2S)-4-[1-(2-fluorophenyl)piperidin-4-yl]-2-(trifluoromethyl)morpholine
CID 95551496
N'-[1-[1-(2-fluorophenyl)piperidin-4-yl]piperidin-3-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 45234316
1-(2-fluorophenyl)-2-propylpyrrolidine
CID 67817363
1-(2-fluorophenyl)-4-[(1R,3R)-3-methylcyclopentyl]piperazine
CID 26458018
1-(2-fluorophenyl)-4-(3-methylcyclopentyl)piperazine
CID 2845312
1-(4-tert-butylcyclohexyl)-4-(2-fluorophenyl)piperazine
CID 2846614
N-ethyl-1-(2-fluorophenyl)piperidin-4-amine
CID 43315313
(4S,9aR)-N-(2-chlorophenyl)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide
CID 155493430
(1R)-1-[2-fluoro-6-(4-propylpiperidin-1-yl)phenyl]ethanamine
CID 63369022

Frequently Asked Questions

What is the IUPAC name of (4S,9aR)-8-[1-(2-fluorophenyl)piperidin-4-yl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The IUPAC name of (4S,9aR)-8-[1-(2-fluorophenyl)piperidin-4-yl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine (CID 155915477) is (4S,9aR)-8-[1-(2-fluorophenyl)piperidin-4-yl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine.
What is the SMILES notation for (4S,9aR)-8-[1-(2-fluorophenyl)piperidin-4-yl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The canonical SMILES for (4S,9aR)-8-[1-(2-fluorophenyl)piperidin-4-yl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine is CCC[C@H]1COC[C@H]2CN(C3CCN(c4ccccc4F)CC3)CCN12.
What is the InChIKey of (4S,9aR)-8-[1-(2-fluorophenyl)piperidin-4-yl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The InChIKey is IENMNXABGALNMS-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H32FN3O/c1-2-5-18-15-26-16-19-14-24(12-13-25(18)19)17-8-10-23(11-9-17)21-7-4-3-6-20(21)22/h3-4,6-7,17-19H,2,5,8-16H2,1H3/t18-,19+/m0/s1.
What are the key properties of (4S,9aR)-8-[1-(2-fluorophenyl)piperidin-4-yl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
(4S,9aR)-8-[1-(2-fluorophenyl)piperidin-4-yl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine has a molecular weight of 361.51 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9aR)-8-[1-(2-fluorophenyl)piperidin-4-yl]-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine is sourced from PubChem (CID 155915477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).