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

C18H17Cl2FN2O2 — CID 155684416

IUPAC3-chloro-2-(7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)phenol
SMILESOc1cccc(Cl)c1-c1c(F)cc2c(c1Cl)OCC1CNCCN1C2
InChIInChI=1S/C18H17Cl2FN2O2/c19-12-2-1-3-14(24)15(12)16-13(21)6-10-8-23-5-4-22-7-11(23)9-25-18(10)17(16)20/h1-3,6,11,22,24H,4-5,7-9H2
InChIKeyCELZLVXQEQGMPM-UHFFFAOYSA-N
MW383.25 g/mol
LogP3.67
Rot. Bonds1

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

3-chloro-2-(7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)phenol (PubChem CID 155684416) has the molecular formula C18H17Cl2FN2O2 and a molecular weight of 383.25 g/mol. Its IUPAC name is 3-chloro-2-(7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)phenol.

Molecular Properties

Compound Name3-chloro-2-(7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)phenol
PubChem CID155684416
Molecular FormulaC18H17Cl2FN2O2
Molecular Weight383.25 g/mol
Exact Mass382.07
IUPAC Name3-chloro-2-(7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)phenol
SMILESOc1cccc(Cl)c1-c1c(F)cc2c(c1Cl)OCC1CNCCN1C2
InChIInChI=1S/C18H17Cl2FN2O2/c19-12-2-1-3-14(24)15(12)16-13(21)6-10-8-23-5-4-22-7-11(23)9-25-18(10)17(16)20/h1-3,6,11,22,24H,4-5,7-9H2
InChIKeyCELZLVXQEQGMPM-UHFFFAOYSA-N
XLogP3.67
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.25
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)phenol?
The IUPAC name of 3-chloro-2-(7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)phenol (CID 155684416) is 3-chloro-2-(7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)phenol.
What is the SMILES notation for 3-chloro-2-(7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)phenol?
The canonical SMILES for 3-chloro-2-(7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)phenol is Oc1cccc(Cl)c1-c1c(F)cc2c(c1Cl)OCC1CNCCN1C2.
What is the InChIKey of 3-chloro-2-(7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)phenol?
The InChIKey is CELZLVXQEQGMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2FN2O2/c19-12-2-1-3-14(24)15(12)16-13(21)6-10-8-23-5-4-22-7-11(23)9-25-18(10)17(16)20/h1-3,6,11,22,24H,4-5,7-9H2.
What are the key properties of 3-chloro-2-(7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)phenol?
3-chloro-2-(7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)phenol has a molecular weight of 383.25 g/mol, XLogP of 3.67, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)phenol is sourced from PubChem (CID 155684416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).