5-[(1R,4aR)-8-bromo-1,9-dimethyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]quinoline-8-carbonitrile

C24H23BrN4O — CID 162721607

IUPAC5-[(1R,4aR)-8-bromo-1,9-dimethyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]quinoline-8-carbonitrile
SMILESCc1cc2c(cc1Br)OC[C@H]1CN(c3ccc(C#N)c4ncccc34)C[C@@H](C)N1C2
InChIInChI=1S/C24H23BrN4O/c1-15-8-18-12-29-16(2)11-28(13-19(29)14-30-23(18)9-21(15)25)22-6-5-17(10-26)24-20(22)4-3-7-27-24/h3-9,16,19H,11-14H2,1-2H3/t16-,19-/m1/s1
InChIKeyPBUDOJQLRKYHGM-VQIMIIECSA-N
MW463.38 g/mol
LogP4.65
Rot. Bonds1

About 5-[(1R,4aR)-8-bromo-1,9-dimethyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]quinoline-8-carbonitrile

5-[(1R,4aR)-8-bromo-1,9-dimethyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]quinoline-8-carbonitrile (PubChem CID 162721607) has the molecular formula C24H23BrN4O and a molecular weight of 463.38 g/mol. Its IUPAC name is 5-[(1R,4aR)-8-bromo-1,9-dimethyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(1R,4aR)-8-bromo-1,9-dimethyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]quinoline-8-carbonitrile
PubChem CID162721607
Molecular FormulaC24H23BrN4O
Molecular Weight463.38 g/mol
Exact Mass462.11
IUPAC Name5-[(1R,4aR)-8-bromo-1,9-dimethyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]quinoline-8-carbonitrile
SMILESCc1cc2c(cc1Br)OC[C@H]1CN(c3ccc(C#N)c4ncccc34)C[C@@H](C)N1C2
InChIInChI=1S/C24H23BrN4O/c1-15-8-18-12-29-16(2)11-28(13-19(29)14-30-23(18)9-21(15)25)22-6-5-17(10-26)24-20(22)4-3-7-27-24/h3-9,16,19H,11-14H2,1-2H3/t16-,19-/m1/s1
InChIKeyPBUDOJQLRKYHGM-VQIMIIECSA-N
XLogP4.65
TPSA52.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.38
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[(1R,4aR)-8-bromo-1,9-dimethyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]quinoline-8-carbonitrile with MolForge

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Related Compounds

5-[(1S,4aS)-8-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-methyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]quinoline-8-carbonitrile
CID 163820997
5-[(4R,7R,8aS)-7-amino-4-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 164578646
[4-[(4R,11aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-8-yl]-1,4-oxazepan-6-yl]carbamic acid
CID 175773791
5-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155192423
5-(4-methyl-8-pyrrolidin-1-yl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl)quinoline-8-carbonitrile
CID 146271505
5-[(4R,11aS)-4-methyl-9-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl]quinoline-8-carbonitrile
CID 167287108
(4R,9aR)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-8-carboxylic acid
CID 155192440
5-[(9aS)-8-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155708046
5-[(4R,10bS)-8-(2,6-diazaspiro[3.3]heptan-2-yl)-4-methyl-3,4,6,10b-tetrahydro-1H-pyrazino[2,1-a]isoindol-2-yl]quinoline-8-carbonitrile
CID 155775638
5-[(4R,9aS)-4-methyl-8-(2-piperazin-1-yl-4-pyridinyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155205768
5-[4-methyl-8-(2-piperazin-1-yl-4-pyridinyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile
CID 155205766
5-[(4R,11aS)-4-methyl-9-(3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl)-1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl]quinoline-8-carbonitrile
CID 167286963

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,4aR)-8-bromo-1,9-dimethyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(1R,4aR)-8-bromo-1,9-dimethyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]quinoline-8-carbonitrile (CID 162721607) is 5-[(1R,4aR)-8-bromo-1,9-dimethyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(1R,4aR)-8-bromo-1,9-dimethyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(1R,4aR)-8-bromo-1,9-dimethyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]quinoline-8-carbonitrile is Cc1cc2c(cc1Br)OC[C@H]1CN(c3ccc(C#N)c4ncccc34)C[C@@H](C)N1C2.
What is the InChIKey of 5-[(1R,4aR)-8-bromo-1,9-dimethyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]quinoline-8-carbonitrile?
The InChIKey is PBUDOJQLRKYHGM-VQIMIIECSA-N. The full InChI is InChI=1S/C24H23BrN4O/c1-15-8-18-12-29-16(2)11-28(13-19(29)14-30-23(18)9-21(15)25)22-6-5-17(10-26)24-20(22)4-3-7-27-24/h3-9,16,19H,11-14H2,1-2H3/t16-,19-/m1/s1.
What are the key properties of 5-[(1R,4aR)-8-bromo-1,9-dimethyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]quinoline-8-carbonitrile?
5-[(1R,4aR)-8-bromo-1,9-dimethyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]quinoline-8-carbonitrile has a molecular weight of 463.38 g/mol, XLogP of 4.65, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,4aR)-8-bromo-1,9-dimethyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 162721607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).