8-bromo-6-(1,5-diazocan-1-yl)benzo[b][1,4]benzoxazepine

C19H20BrN3O — CID 143306427

IUPAC8-bromo-6-(1,5-diazocan-1-yl)benzo[b][1,4]benzoxazepine
SMILESBrc1ccc2c(c1)C(N1CCCNCCC1)=Nc1ccccc1O2
InChIInChI=1S/C19H20BrN3O/c20-14-7-8-17-15(13-14)19(23-11-3-9-21-10-4-12-23)22-16-5-1-2-6-18(16)24-17/h1-2,5-8,13,21H,3-4,9-12H2
InChIKeyRBLLLDDHTHFXAY-UHFFFAOYSA-N
MW386.29 g/mol
LogP4.32
Rot. Bonds

About 8-bromo-6-(1,5-diazocan-1-yl)benzo[b][1,4]benzoxazepine

8-bromo-6-(1,5-diazocan-1-yl)benzo[b][1,4]benzoxazepine (PubChem CID 143306427) has the molecular formula C19H20BrN3O and a molecular weight of 386.29 g/mol. Its IUPAC name is 8-bromo-6-(1,5-diazocan-1-yl)benzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name8-bromo-6-(1,5-diazocan-1-yl)benzo[b][1,4]benzoxazepine
PubChem CID143306427
Molecular FormulaC19H20BrN3O
Molecular Weight386.29 g/mol
Exact Mass385.08
IUPAC Name8-bromo-6-(1,5-diazocan-1-yl)benzo[b][1,4]benzoxazepine
SMILESBrc1ccc2c(c1)C(N1CCCNCCC1)=Nc1ccccc1O2
InChIInChI=1S/C19H20BrN3O/c20-14-7-8-17-15(13-14)19(23-11-3-9-21-10-4-12-23)22-16-5-1-2-6-18(16)24-17/h1-2,5-8,13,21H,3-4,9-12H2
InChIKeyRBLLLDDHTHFXAY-UHFFFAOYSA-N
XLogP4.32
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(1,4-diazepan-1-yl)-8-methoxybenzo[b][1,4]benzoxazepine
CID 42688090
8-bromo-2-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine
CID 11749707
6-(1,4-diazepan-1-yl)-8-methoxy-2-methylbenzo[b][1,4]benzoxazepine
CID 42875797
8-(18F)fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
CID 46846857
sodium;azanide;4-(2-chloroethyl)morpholine;8-chloro-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]benzo[b][1,4]benzoxazepine;8-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine
CID 161347412
6-piperazin-1-ylpyrido[3,4-b][1,4]benzoxazepine;6-piperazin-1-ylpyrido[4,3-b][1,4]benzoxazepine
CID 169243601
4-benzo[b][1,4]benzoxazepin-6-yl-N-(4-bromo-2-fluorophenyl)piperazine-1-carboxamide
CID 46335377
2-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanesulfonamide
CID 166430615
(2R)-2-(4-benzo[b][1,4]benzoxazepin-6-ylpiperazin-1-yl)-2-(6-bromo-1H-indol-3-yl)acetic acid
CID 98169031
4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboximidamide
CID 58770136
N-(6-pyrrolidin-1-ylbenzo[b][1,4]benzoxazepin-8-yl)-2-thiophen-2-ylacetamide
CID 42685294
4-benzo[b][1,4]benzoxazepin-6-yl-N,N-dimethylpiperazine-1-sulfonamide
CID 166248279

Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-(1,5-diazocan-1-yl)benzo[b][1,4]benzoxazepine?
The IUPAC name of 8-bromo-6-(1,5-diazocan-1-yl)benzo[b][1,4]benzoxazepine (CID 143306427) is 8-bromo-6-(1,5-diazocan-1-yl)benzo[b][1,4]benzoxazepine.
What is the SMILES notation for 8-bromo-6-(1,5-diazocan-1-yl)benzo[b][1,4]benzoxazepine?
The canonical SMILES for 8-bromo-6-(1,5-diazocan-1-yl)benzo[b][1,4]benzoxazepine is Brc1ccc2c(c1)C(N1CCCNCCC1)=Nc1ccccc1O2.
What is the InChIKey of 8-bromo-6-(1,5-diazocan-1-yl)benzo[b][1,4]benzoxazepine?
The InChIKey is RBLLLDDHTHFXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O/c20-14-7-8-17-15(13-14)19(23-11-3-9-21-10-4-12-23)22-16-5-1-2-6-18(16)24-17/h1-2,5-8,13,21H,3-4,9-12H2.
What are the key properties of 8-bromo-6-(1,5-diazocan-1-yl)benzo[b][1,4]benzoxazepine?
8-bromo-6-(1,5-diazocan-1-yl)benzo[b][1,4]benzoxazepine has a molecular weight of 386.29 g/mol, XLogP of 4.32, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-(1,5-diazocan-1-yl)benzo[b][1,4]benzoxazepine is sourced from PubChem (CID 143306427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).