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

C11H21FN2O — CID 129349201

IUPAC(9aR)-8-[(3S)-3-fluorobutyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
SMILESC[C@H](F)CCN1CCN2CCOC[C@H]2C1
InChIInChI=1S/C11H21FN2O/c1-10(12)2-3-13-4-5-14-6-7-15-9-11(14)8-13/h10-11H,2-9H2,1H3/t10-,11+/m0/s1
InChIKeyDEEBNPZKCYTBGK-WDEREUQCSA-N
MW216.30 g/mol
LogP0.75
Rot. Bonds3

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

(9aR)-8-[(3S)-3-fluorobutyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine (PubChem CID 129349201) has the molecular formula C11H21FN2O and a molecular weight of 216.30 g/mol. Its IUPAC name is (9aR)-8-[(3S)-3-fluorobutyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine.

Molecular Properties

Compound Name(9aR)-8-[(3S)-3-fluorobutyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
PubChem CID129349201
Molecular FormulaC11H21FN2O
Molecular Weight216.30 g/mol
Exact Mass216.16
IUPAC Name(9aR)-8-[(3S)-3-fluorobutyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
SMILESC[C@H](F)CCN1CCN2CCOC[C@H]2C1
InChIInChI=1S/C11H21FN2O/c1-10(12)2-3-13-4-5-14-6-7-15-9-11(14)8-13/h10-11H,2-9H2,1H3/t10-,11+/m0/s1
InChIKeyDEEBNPZKCYTBGK-WDEREUQCSA-N
XLogP0.75
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(9aS)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine;(9aR)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine;8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 161070530
1-(3-fluorobutyl)-3-methylpyrrolidine
CID 130660857
1-(oxolan-3-yl)-4-propylpiperazine
CID 178050247
2-(ethylamino)-4-(3-morpholin-4-ylpyrrolidin-1-yl)butan-1-ol
CID 64791294
7-ethyl-1,3,5,6,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazine
CID 59534690
8-(piperidin-3-ylmethyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine;hydrochloride
CID 120848758
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-N-methylbutan-2-amine
CID 79932112
4-(3-morpholin-4-ylpyrrolidin-1-yl)-2-(propan-2-ylamino)butanenitrile
CID 63171009
N-methyl-6-(3-morpholin-4-ylpyrrolidin-1-yl)hexan-2-amine
CID 63169704
5-[[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]pyridin-2-amine
CID 122666637
1-(3-morpholin-4-ylpyrrolidin-1-yl)propan-2-ol
CID 63171130
7-propan-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine
CID 170106719

Frequently Asked Questions

What is the IUPAC name of (9aR)-8-[(3S)-3-fluorobutyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The IUPAC name of (9aR)-8-[(3S)-3-fluorobutyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine (CID 129349201) is (9aR)-8-[(3S)-3-fluorobutyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine.
What is the SMILES notation for (9aR)-8-[(3S)-3-fluorobutyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The canonical SMILES for (9aR)-8-[(3S)-3-fluorobutyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine is C[C@H](F)CCN1CCN2CCOC[C@H]2C1.
What is the InChIKey of (9aR)-8-[(3S)-3-fluorobutyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
The InChIKey is DEEBNPZKCYTBGK-WDEREUQCSA-N. The full InChI is InChI=1S/C11H21FN2O/c1-10(12)2-3-13-4-5-14-6-7-15-9-11(14)8-13/h10-11H,2-9H2,1H3/t10-,11+/m0/s1.
What are the key properties of (9aR)-8-[(3S)-3-fluorobutyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine?
(9aR)-8-[(3S)-3-fluorobutyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine has a molecular weight of 216.30 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-8-[(3S)-3-fluorobutyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine is sourced from PubChem (CID 129349201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).