(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

C18H15ClF2N2O3 — CID 155684286

IUPAC(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
SMILESO=C1c2cc(F)c(-c3c(O)cccc3F)c(Cl)c2OC[C@H]2CNCCN12
InChIInChI=1S/C18H15ClF2N2O3/c19-16-15(14-11(20)2-1-3-13(14)24)12(21)6-10-17(16)26-8-9-7-22-4-5-23(9)18(10)25/h1-3,6,9,22,24H,4-5,7-8H2/t9-/m1/s1
InChIKeyZLFOCYXHXCTCCN-SECBINFHSA-N
MW380.78 g/mol
LogP2.80
Rot. Bonds1

About (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

(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 (PubChem CID 155684286) has the molecular formula C18H15ClF2N2O3 and a molecular weight of 380.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155684286
Molecular FormulaC18H15ClF2N2O3
Molecular Weight380.78 g/mol
Exact Mass380.07
IUPAC Name(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
SMILESO=C1c2cc(F)c(-c3c(O)cccc3F)c(Cl)c2OC[C@H]2CNCCN12
InChIInChI=1S/C18H15ClF2N2O3/c19-16-15(14-11(20)2-1-3-13(14)24)12(21)6-10-17(16)26-8-9-7-22-4-5-23(9)18(10)25/h1-3,6,9,22,24H,4-5,7-8H2/t9-/m1/s1
InChIKeyZLFOCYXHXCTCCN-SECBINFHSA-N
XLogP2.80
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.78
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(11R)-4-(tert-butylamino)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870312
2-amino-4-(7-chloro-9-fluoro-11-oxo-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazepin-8-yl)-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170274385
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
(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(1-methylpiperidin-4-yl)oxy-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870292
(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(2S,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 168820916
(11R)-7-chloro-4-[(2S)-4-cyclopropyl-2-methylpiperazin-1-yl]-6-(2-fluoro-6-hydroxyphenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 168820585
(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 168820813
(11R)-4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 168820381
7-fluoro-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine
CID 84621059
(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
(11R)-4-(8a-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870620

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1c2cc(F)c(-c3c(O)cccc3F)c(Cl)c2OC[C@H]2CNCCN12.
What is the InChIKey of (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?
The InChIKey is ZLFOCYXHXCTCCN-SECBINFHSA-N. The full InChI is InChI=1S/C18H15ClF2N2O3/c19-16-15(14-11(20)2-1-3-13(14)24)12(21)6-10-17(16)26-8-9-7-22-4-5-23(9)18(10)25/h1-3,6,9,22,24H,4-5,7-8H2/t9-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 380.78 g/mol, XLogP of 2.80, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155684286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).