1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone

C18H26BrN5O2 — CID 95576438

IUPAC1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(c2ncc(Br)cn2)CC1)N1CCO[C@H]2CCCC[C@@H]21
InChIInChI=1S/C18H26BrN5O2/c19-14-11-20-18(21-12-14)23-7-5-22(6-8-23)13-17(25)24-9-10-26-16-4-2-1-3-15(16)24/h11-12,15-16H,1-10,13H2/t15-,16-/m0/s1
InChIKeyTUNZGBNXCMXHHN-HOTGVXAUSA-N
MW424.34 g/mol
LogP1.53
Rot. Bonds3

About 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone

1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone (PubChem CID 95576438) has the molecular formula C18H26BrN5O2 and a molecular weight of 424.34 g/mol. Its IUPAC name is 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone
PubChem CID95576438
Molecular FormulaC18H26BrN5O2
Molecular Weight424.34 g/mol
Exact Mass423.13
IUPAC Name1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(c2ncc(Br)cn2)CC1)N1CCO[C@H]2CCCC[C@@H]21
InChIInChI=1S/C18H26BrN5O2/c19-14-11-20-18(21-12-14)23-7-5-22(6-8-23)13-17(25)24-9-10-26-16-4-2-1-3-15(16)24/h11-12,15-16H,1-10,13H2/t15-,16-/m0/s1
InChIKeyTUNZGBNXCMXHHN-HOTGVXAUSA-N
XLogP1.53
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(4-pyrazin-2-ylpiperazin-1-yl)ethanone
CID 56796911
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone
CID 56802847
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-[4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-3-methylpiperazin-1-yl]ethanone
CID 55852997
(3S,4S)-1-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954109
1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 98766920
1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
CID 94498576
1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-chloroethanone
CID 51889854
1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]ethanone
CID 98761733
1-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
CID 98761605
1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 94435857
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(6-bromo-3-pyridinyl)methanone
CID 66462936
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(5-bromo-3-pyridinyl)methanone
CID 47251098

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone (CID 95576438) is 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone is O=C(CN1CCN(c2ncc(Br)cn2)CC1)N1CCO[C@H]2CCCC[C@@H]21.
What is the InChIKey of 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone?
The InChIKey is TUNZGBNXCMXHHN-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H26BrN5O2/c19-14-11-20-18(21-12-14)23-7-5-22(6-8-23)13-17(25)24-9-10-26-16-4-2-1-3-15(16)24/h11-12,15-16H,1-10,13H2/t15-,16-/m0/s1.
What are the key properties of 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone?
1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone has a molecular weight of 424.34 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 95576438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).