(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

C19H17ClFN3O2 — CID 155684517

IUPAC(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
SMILESN#Cc1cc2c(c(Cl)c1-c1c(O)cccc1F)OC[C@H]1CNCCN1C2
InChIInChI=1S/C19H17ClFN3O2/c20-18-16(17-14(21)2-1-3-15(17)25)11(7-22)6-12-9-24-5-4-23-8-13(24)10-26-19(12)18/h1-3,6,13,23,25H,4-5,8-10H2/t13-/m1/s1
InChIKeyAQTCLBHZJDTQJH-CYBMUJFWSA-N
MW373.82 g/mol
LogP2.89
Rot. Bonds1

About (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

(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 (PubChem CID 155684517) has the molecular formula C19H17ClFN3O2 and a molecular weight of 373.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155684517
Molecular FormulaC19H17ClFN3O2
Molecular Weight373.82 g/mol
Exact Mass373.10
IUPAC Name(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
SMILESN#Cc1cc2c(c(Cl)c1-c1c(O)cccc1F)OC[C@H]1CNCCN1C2
InChIInChI=1S/C19H17ClFN3O2/c20-18-16(17-14(21)2-1-3-15(17)25)11(7-22)6-12-9-24-5-4-23-8-13(24)10-26-19(12)18/h1-3,6,13,23,25H,4-5,8-10H2/t13-/m1/s1
InChIKeyAQTCLBHZJDTQJH-CYBMUJFWSA-N
XLogP2.89
TPSA68.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.82
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
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
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
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
[(4aR)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-9-(2-trimethylsilylethynyl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]-methylborinic acid
CID 164802238
(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
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
3-chloro-2-[(11R)-7-chloro-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-6-yl]phenol
CID 167132984
(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
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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#Cc1cc2c(c(Cl)c1-c1c(O)cccc1F)OC[C@H]1CNCCN1C2.
What is the InChIKey of (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?
The InChIKey is AQTCLBHZJDTQJH-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H17ClFN3O2/c20-18-16(17-14(21)2-1-3-15(17)25)11(7-22)6-12-9-24-5-4-23-8-13(24)10-26-19(12)18/h1-3,6,13,23,25H,4-5,8-10H2/t13-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 373.82 g/mol, XLogP of 2.89, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155684517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).