(4aS)-3-(2-fluoroethyl)-8-methyl-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepine

C15H21FN2O — CID 87324005

IUPAC(4aS)-3-(2-fluoroethyl)-8-methyl-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepine
SMILESCc1cccc2c1OCC[C@H]1CN(CCF)CCN21
InChIInChI=1S/C15H21FN2O/c1-12-3-2-4-14-15(12)19-10-5-13-11-17(7-6-16)8-9-18(13)14/h2-4,13H,5-11H2,1H3/t13-/m0/s1
InChIKeyLPEOZCWMVIWOHX-ZDUSSCGKSA-N
MW264.34 g/mol
LogP2.24
Rot. Bonds2

About (4aS)-3-(2-fluoroethyl)-8-methyl-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepine

(4aS)-3-(2-fluoroethyl)-8-methyl-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepine (PubChem CID 87324005) has the molecular formula C15H21FN2O and a molecular weight of 264.34 g/mol. Its IUPAC name is (4aS)-3-(2-fluoroethyl)-8-methyl-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepine.

Molecular Properties

Compound Name(4aS)-3-(2-fluoroethyl)-8-methyl-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepine
PubChem CID87324005
Molecular FormulaC15H21FN2O
Molecular Weight264.34 g/mol
Exact Mass264.16
IUPAC Name(4aS)-3-(2-fluoroethyl)-8-methyl-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepine
SMILESCc1cccc2c1OCC[C@H]1CN(CCF)CCN21
InChIInChI=1S/C15H21FN2O/c1-12-3-2-4-14-15(12)19-10-5-13-11-17(7-6-16)8-9-18(13)14/h2-4,13H,5-11H2,1H3/t13-/m0/s1
InChIKeyLPEOZCWMVIWOHX-ZDUSSCGKSA-N
XLogP2.24
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS)-3-(2-fluoroethyl)-8-methyl-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepine?
The IUPAC name of (4aS)-3-(2-fluoroethyl)-8-methyl-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepine (CID 87324005) is (4aS)-3-(2-fluoroethyl)-8-methyl-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepine.
What is the SMILES notation for (4aS)-3-(2-fluoroethyl)-8-methyl-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepine?
The canonical SMILES for (4aS)-3-(2-fluoroethyl)-8-methyl-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepine is Cc1cccc2c1OCC[C@H]1CN(CCF)CCN21.
What is the InChIKey of (4aS)-3-(2-fluoroethyl)-8-methyl-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepine?
The InChIKey is LPEOZCWMVIWOHX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21FN2O/c1-12-3-2-4-14-15(12)19-10-5-13-11-17(7-6-16)8-9-18(13)14/h2-4,13H,5-11H2,1H3/t13-/m0/s1.
What are the key properties of (4aS)-3-(2-fluoroethyl)-8-methyl-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepine?
(4aS)-3-(2-fluoroethyl)-8-methyl-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepine has a molecular weight of 264.34 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-3-(2-fluoroethyl)-8-methyl-1,2,4,4a,5,6-hexahydropyrazino[2,1-d][1,5]benzoxazepine is sourced from PubChem (CID 87324005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).