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

C19H20ClFN2O2 — CID 155684383

IUPAC2-[(4aR)-7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]-3-methylphenol
SMILESCc1cccc(O)c1-c1c(F)cc2c(c1Cl)OC[C@H]1CNCCN1C2
InChIInChI=1S/C19H20ClFN2O2/c1-11-3-2-4-15(24)16(11)17-14(21)7-12-9-23-6-5-22-8-13(23)10-25-19(12)18(17)20/h2-4,7,13,22,24H,5-6,8-10H2,1H3/t13-/m1/s1
InChIKeyQIWPQYIMIKNQQW-CYBMUJFWSA-N
MW362.83 g/mol
LogP3.33
Rot. Bonds1

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

2-[(4aR)-7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]-3-methylphenol (PubChem CID 155684383) has the molecular formula C19H20ClFN2O2 and a molecular weight of 362.83 g/mol. Its IUPAC name is 2-[(4aR)-7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]-3-methylphenol.

Molecular Properties

Compound Name2-[(4aR)-7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]-3-methylphenol
PubChem CID155684383
Molecular FormulaC19H20ClFN2O2
Molecular Weight362.83 g/mol
Exact Mass362.12
IUPAC Name2-[(4aR)-7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]-3-methylphenol
SMILESCc1cccc(O)c1-c1c(F)cc2c(c1Cl)OC[C@H]1CNCCN1C2
InChIInChI=1S/C19H20ClFN2O2/c1-11-3-2-4-15(24)16(11)17-14(21)7-12-9-23-6-5-22-8-13(23)10-25-19(12)18(17)20/h2-4,7,13,22,24H,5-6,8-10H2,1H3/t13-/m1/s1
InChIKeyQIWPQYIMIKNQQW-CYBMUJFWSA-N
XLogP3.33
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.83
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR)-7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]-3-methylphenol?
The IUPAC name of 2-[(4aR)-7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]-3-methylphenol (CID 155684383) is 2-[(4aR)-7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]-3-methylphenol.
What is the SMILES notation for 2-[(4aR)-7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]-3-methylphenol?
The canonical SMILES for 2-[(4aR)-7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]-3-methylphenol is Cc1cccc(O)c1-c1c(F)cc2c(c1Cl)OC[C@H]1CNCCN1C2.
What is the InChIKey of 2-[(4aR)-7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]-3-methylphenol?
The InChIKey is QIWPQYIMIKNQQW-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20ClFN2O2/c1-11-3-2-4-15(24)16(11)17-14(21)7-12-9-23-6-5-22-8-13(23)10-25-19(12)18(17)20/h2-4,7,13,22,24H,5-6,8-10H2,1H3/t13-/m1/s1.
What are the key properties of 2-[(4aR)-7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]-3-methylphenol?
2-[(4aR)-7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]-3-methylphenol has a molecular weight of 362.83 g/mol, XLogP of 3.33, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR)-7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]-3-methylphenol is sourced from PubChem (CID 155684383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).