2-[(4aR)-7,9-difluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]-3-(difluoromethyl)phenol

C19H18F4N2O2 — CID 155684191

IUPAC2-[(4aR)-7,9-difluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]-3-(difluoromethyl)phenol
SMILESOc1cccc(C(F)F)c1-c1c(F)cc2c(c1F)OC[C@H]1CNCCN1C2
InChIInChI=1S/C19H18F4N2O2/c20-13-6-10-8-25-5-4-24-7-11(25)9-27-18(10)17(21)16(13)15-12(19(22)23)2-1-3-14(15)26/h1-3,6,11,19,24,26H,4-5,7-9H2/t11-/m1/s1
InChIKeyIKRRDUOVZWTVKR-LLVKDONJSA-N
MW382.36 g/mol
LogP3.44
Rot. Bonds2

About 2-[(4aR)-7,9-difluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]-3-(difluoromethyl)phenol

2-[(4aR)-7,9-difluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]-3-(difluoromethyl)phenol (PubChem CID 155684191) has the molecular formula C19H18F4N2O2 and a molecular weight of 382.36 g/mol. Its IUPAC name is 2-[(4aR)-7,9-difluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]-3-(difluoromethyl)phenol.

Molecular Properties

Compound Name2-[(4aR)-7,9-difluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]-3-(difluoromethyl)phenol
PubChem CID155684191
Molecular FormulaC19H18F4N2O2
Molecular Weight382.36 g/mol
Exact Mass382.13
IUPAC Name2-[(4aR)-7,9-difluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]-3-(difluoromethyl)phenol
SMILESOc1cccc(C(F)F)c1-c1c(F)cc2c(c1F)OC[C@H]1CNCCN1C2
InChIInChI=1S/C19H18F4N2O2/c20-13-6-10-8-25-5-4-24-7-11(25)9-27-18(10)17(21)16(13)15-12(19(22)23)2-1-3-14(15)26/h1-3,6,11,19,24,26H,4-5,7-9H2/t11-/m1/s1
InChIKeyIKRRDUOVZWTVKR-LLVKDONJSA-N
XLogP3.44
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(4aR)-7,9-difluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]-3-(difluoromethyl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR)-7,9-difluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]-3-(difluoromethyl)phenol?
The IUPAC name of 2-[(4aR)-7,9-difluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]-3-(difluoromethyl)phenol (CID 155684191) is 2-[(4aR)-7,9-difluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]-3-(difluoromethyl)phenol.
What is the SMILES notation for 2-[(4aR)-7,9-difluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]-3-(difluoromethyl)phenol?
The canonical SMILES for 2-[(4aR)-7,9-difluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]-3-(difluoromethyl)phenol is Oc1cccc(C(F)F)c1-c1c(F)cc2c(c1F)OC[C@H]1CNCCN1C2.
What is the InChIKey of 2-[(4aR)-7,9-difluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]-3-(difluoromethyl)phenol?
The InChIKey is IKRRDUOVZWTVKR-LLVKDONJSA-N. The full InChI is InChI=1S/C19H18F4N2O2/c20-13-6-10-8-25-5-4-24-7-11(25)9-27-18(10)17(21)16(13)15-12(19(22)23)2-1-3-14(15)26/h1-3,6,11,19,24,26H,4-5,7-9H2/t11-/m1/s1.
What are the key properties of 2-[(4aR)-7,9-difluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]-3-(difluoromethyl)phenol?
2-[(4aR)-7,9-difluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]-3-(difluoromethyl)phenol has a molecular weight of 382.36 g/mol, XLogP of 3.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR)-7,9-difluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]-3-(difluoromethyl)phenol is sourced from PubChem (CID 155684191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).