8-chloro-6-[4-(trideuteriomethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepin-3-ol

C18H18ClN3O2 — CID 46781819

IUPAC8-chloro-6-[4-(trideuteriomethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepin-3-ol
SMILES[2H]C([2H])([2H])N1CCN(C2=Nc3cc(O)ccc3Oc3ccc(Cl)cc32)CC1
InChIInChI=1S/C18H18ClN3O2/c1-21-6-8-22(9-7-21)18-14-10-12(19)2-4-16(14)24-17-5-3-13(23)11-15(17)20-18/h2-5,10-11,23H,6-9H2,1H3/i1D3
InChIKeyVNJRIWXLPIYFGI-FIBGUPNXSA-N
MW346.83 g/mol
LogP3.48
Rot. Bonds1

About 8-chloro-6-[4-(trideuteriomethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepin-3-ol

8-chloro-6-[4-(trideuteriomethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepin-3-ol (PubChem CID 46781819) has the molecular formula C18H18ClN3O2 and a molecular weight of 346.83 g/mol. Its IUPAC name is 8-chloro-6-[4-(trideuteriomethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepin-3-ol.

Molecular Properties

Compound Name8-chloro-6-[4-(trideuteriomethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepin-3-ol
PubChem CID46781819
Molecular FormulaC18H18ClN3O2
Molecular Weight346.83 g/mol
Exact Mass346.13
IUPAC Name8-chloro-6-[4-(trideuteriomethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepin-3-ol
SMILES[2H]C([2H])([2H])N1CCN(C2=Nc3cc(O)ccc3Oc3ccc(Cl)cc32)CC1
InChIInChI=1S/C18H18ClN3O2/c1-21-6-8-22(9-7-21)18-14-10-12(19)2-4-16(14)24-17-5-3-13(23)11-15(17)20-18/h2-5,10-11,23H,6-9H2,1H3/i1D3
InChIKeyVNJRIWXLPIYFGI-FIBGUPNXSA-N
XLogP3.48
TPSA48.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.83
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-chloro-2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzoxazepine
CID 10904166
4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboximidamide
CID 58770136
8-chloro-6-(2,2,3,3,5,5,6,6-octadeuterio-4,4-dimethylpiperazin-4-ium-1-yl)benzo[b][1,4]benzoxazepine iodide
CID 163322107
8-bromo-2-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine
CID 11749707
2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanesulfonamide
CID 166430615
2,8-difluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
CID 67474881
4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-methylidenebutanoic acid
CID 89279711
8-(18F)fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
CID 46846857
ethyl 4-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]butanoate
CID 19004079
ethyl 6-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]hexanoate
CID 19004096
6-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-chlorobenzo[b][1,4]benzoxazepine
CID 54100466
6-[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-3-chlorobenzo[b][1,4]benzoxazepine
CID 22867030

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[4-(trideuteriomethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepin-3-ol?
The IUPAC name of 8-chloro-6-[4-(trideuteriomethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepin-3-ol (CID 46781819) is 8-chloro-6-[4-(trideuteriomethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepin-3-ol.
What is the SMILES notation for 8-chloro-6-[4-(trideuteriomethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepin-3-ol?
The canonical SMILES for 8-chloro-6-[4-(trideuteriomethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepin-3-ol is [2H]C([2H])([2H])N1CCN(C2=Nc3cc(O)ccc3Oc3ccc(Cl)cc32)CC1.
What is the InChIKey of 8-chloro-6-[4-(trideuteriomethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepin-3-ol?
The InChIKey is VNJRIWXLPIYFGI-FIBGUPNXSA-N. The full InChI is InChI=1S/C18H18ClN3O2/c1-21-6-8-22(9-7-21)18-14-10-12(19)2-4-16(14)24-17-5-3-13(23)11-15(17)20-18/h2-5,10-11,23H,6-9H2,1H3/i1D3.
What are the key properties of 8-chloro-6-[4-(trideuteriomethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepin-3-ol?
8-chloro-6-[4-(trideuteriomethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepin-3-ol has a molecular weight of 346.83 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[4-(trideuteriomethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepin-3-ol is sourced from PubChem (CID 46781819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).