[(4aR,6S)-8-fluoro-9-methyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepin-6-yl]methanol

C14H19FN2O2 — CID 129164919

IUPAC[(4aR,6S)-8-fluoro-9-methyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepin-6-yl]methanol
SMILESCc1ccc2c(c1F)O[C@H](CO)C[C@@H]1CNCCN21
InChIInChI=1S/C14H19FN2O2/c1-9-2-3-12-14(13(9)15)19-11(8-18)6-10-7-16-4-5-17(10)12/h2-3,10-11,16,18H,4-8H2,1H3/t10-,11+/m1/s1
InChIKeyFCHORBLKVDJYBD-MNOVXSKESA-N
MW266.32 g/mol
LogP1.06
Rot. Bonds1

About [(4aR,6S)-8-fluoro-9-methyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepin-6-yl]methanol

[(4aR,6S)-8-fluoro-9-methyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepin-6-yl]methanol (PubChem CID 129164919) has the molecular formula C14H19FN2O2 and a molecular weight of 266.32 g/mol. Its IUPAC name is [(4aR,6S)-8-fluoro-9-methyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepin-6-yl]methanol.

Molecular Properties

Compound Name[(4aR,6S)-8-fluoro-9-methyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepin-6-yl]methanol
PubChem CID129164919
Molecular FormulaC14H19FN2O2
Molecular Weight266.32 g/mol
Exact Mass266.14
IUPAC Name[(4aR,6S)-8-fluoro-9-methyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepin-6-yl]methanol
SMILESCc1ccc2c(c1F)O[C@H](CO)C[C@@H]1CNCCN21
InChIInChI=1S/C14H19FN2O2/c1-9-2-3-12-14(13(9)15)19-11(8-18)6-10-7-16-4-5-17(10)12/h2-3,10-11,16,18H,4-8H2,1H3/t10-,11+/m1/s1
InChIKeyFCHORBLKVDJYBD-MNOVXSKESA-N
XLogP1.06
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(4aR,6S)-8-fluoro-9-methyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepin-6-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,6S)-8-fluoro-9-methyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepin-6-yl]methanol?
The IUPAC name of [(4aR,6S)-8-fluoro-9-methyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepin-6-yl]methanol (CID 129164919) is [(4aR,6S)-8-fluoro-9-methyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepin-6-yl]methanol.
What is the SMILES notation for [(4aR,6S)-8-fluoro-9-methyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepin-6-yl]methanol?
The canonical SMILES for [(4aR,6S)-8-fluoro-9-methyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepin-6-yl]methanol is Cc1ccc2c(c1F)O[C@H](CO)C[C@@H]1CNCCN21.
What is the InChIKey of [(4aR,6S)-8-fluoro-9-methyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepin-6-yl]methanol?
The InChIKey is FCHORBLKVDJYBD-MNOVXSKESA-N. The full InChI is InChI=1S/C14H19FN2O2/c1-9-2-3-12-14(13(9)15)19-11(8-18)6-10-7-16-4-5-17(10)12/h2-3,10-11,16,18H,4-8H2,1H3/t10-,11+/m1/s1.
What are the key properties of [(4aR,6S)-8-fluoro-9-methyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepin-6-yl]methanol?
[(4aR,6S)-8-fluoro-9-methyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepin-6-yl]methanol has a molecular weight of 266.32 g/mol, XLogP of 1.06, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6S)-8-fluoro-9-methyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepin-6-yl]methanol is sourced from PubChem (CID 129164919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).