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

C19H17F5N2O2 — CID 167132970

IUPAC2-(7,9-difluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)-3-(trifluoromethyl)phenol
SMILESOc1cccc(C(F)(F)F)c1-c1c(F)cc2c(c1F)OCC1CNCCN1C2
InChIInChI=1S/C19H17F5N2O2/c20-13-6-10-8-26-5-4-25-7-11(26)9-28-18(10)17(21)16(13)15-12(19(22,23)24)2-1-3-14(15)27/h1-3,6,11,25,27H,4-5,7-9H2
InChIKeyOTUFUNVUZDASLF-UHFFFAOYSA-N
MW400.35 g/mol
LogP3.52
Rot. Bonds1

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

2-(7,9-difluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)-3-(trifluoromethyl)phenol (PubChem CID 167132970) has the molecular formula C19H17F5N2O2 and a molecular weight of 400.35 g/mol. Its IUPAC name is 2-(7,9-difluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)-3-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-(7,9-difluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)-3-(trifluoromethyl)phenol
PubChem CID167132970
Molecular FormulaC19H17F5N2O2
Molecular Weight400.35 g/mol
Exact Mass400.12
IUPAC Name2-(7,9-difluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)-3-(trifluoromethyl)phenol
SMILESOc1cccc(C(F)(F)F)c1-c1c(F)cc2c(c1F)OCC1CNCCN1C2
InChIInChI=1S/C19H17F5N2O2/c20-13-6-10-8-26-5-4-25-7-11(26)9-28-18(10)17(21)16(13)15-12(19(22,23)24)2-1-3-14(15)27/h1-3,6,11,25,27H,4-5,7-9H2
InChIKeyOTUFUNVUZDASLF-UHFFFAOYSA-N
XLogP3.52
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

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
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
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
(4aR)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-9-carbonitrile
CID 155684517
3-chloro-2-[7-fluoro-9-(2-piperidin-1-ylethoxy)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl]phenol
CID 155684231
(4aR)-7-chloro-8-(2-chloro-6-hydroxyphenyl)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-9-carbonitrile
CID 155684178
(4aR)-9-chloro-7-fluoro-8-(2-methoxy-6-methylphenyl)-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine
CID 155684545
4-(7-chloro-9-fluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)-7-fluoro-1,3-benzothiazol-2-amine
CID 163361619
(4aR)-7-chloro-9-fluoro-8-(2-fluoro-6-hydroxyphenyl)-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazepin-11-one
CID 155684286
2-[(11R)-7-chloro-4-[(2S,4S)-4-(dimethylamino)-2-methylpyrrolidin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-6-yl]-3-fluorophenol
CID 172747142
2-[(11R)-4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-7-chloro-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-6-yl]-3-fluorophenol
CID 172769424
(3S)-4-[(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-4-yl]-1,3-dimethylpiperazin-2-one
CID 172862303

Frequently Asked Questions

What is the IUPAC name of 2-(7,9-difluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)-3-(trifluoromethyl)phenol?
The IUPAC name of 2-(7,9-difluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)-3-(trifluoromethyl)phenol (CID 167132970) is 2-(7,9-difluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)-3-(trifluoromethyl)phenol.
What is the SMILES notation for 2-(7,9-difluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)-3-(trifluoromethyl)phenol?
The canonical SMILES for 2-(7,9-difluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)-3-(trifluoromethyl)phenol is Oc1cccc(C(F)(F)F)c1-c1c(F)cc2c(c1F)OCC1CNCCN1C2.
What is the InChIKey of 2-(7,9-difluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)-3-(trifluoromethyl)phenol?
The InChIKey is OTUFUNVUZDASLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F5N2O2/c20-13-6-10-8-26-5-4-25-7-11(26)9-28-18(10)17(21)16(13)15-12(19(22,23)24)2-1-3-14(15)27/h1-3,6,11,25,27H,4-5,7-9H2.
What are the key properties of 2-(7,9-difluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)-3-(trifluoromethyl)phenol?
2-(7,9-difluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)-3-(trifluoromethyl)phenol has a molecular weight of 400.35 g/mol, XLogP of 3.52, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,9-difluoro-2,3,4,4a,5,11-hexahydro-1H-pyrazino[2,1-c][1,4]benzoxazepin-8-yl)-3-(trifluoromethyl)phenol is sourced from PubChem (CID 167132970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).