4-benzo[b][1,4]benzoxazepin-6-yl-N-(4-bromo-2-fluorophenyl)piperazine-1-carboxamide

C24H20BrFN4O2 — CID 46335377

IUPAC4-benzo[b][1,4]benzoxazepin-6-yl-N-(4-bromo-2-fluorophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(Br)cc1F)N1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C24H20BrFN4O2/c25-16-9-10-19(18(26)15-16)28-24(31)30-13-11-29(12-14-30)23-17-5-1-3-7-21(17)32-22-8-4-2-6-20(22)27-23/h1-10,15H,11-14H2,(H,28,31)
InChIKeyNYGUXOWZARALCY-UHFFFAOYSA-N
MW495.35 g/mol
LogP5.62
Rot. Bonds1

About 4-benzo[b][1,4]benzoxazepin-6-yl-N-(4-bromo-2-fluorophenyl)piperazine-1-carboxamide

4-benzo[b][1,4]benzoxazepin-6-yl-N-(4-bromo-2-fluorophenyl)piperazine-1-carboxamide (PubChem CID 46335377) has the molecular formula C24H20BrFN4O2 and a molecular weight of 495.35 g/mol. Its IUPAC name is 4-benzo[b][1,4]benzoxazepin-6-yl-N-(4-bromo-2-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-benzo[b][1,4]benzoxazepin-6-yl-N-(4-bromo-2-fluorophenyl)piperazine-1-carboxamide
PubChem CID46335377
Molecular FormulaC24H20BrFN4O2
Molecular Weight495.35 g/mol
Exact Mass494.08
IUPAC Name4-benzo[b][1,4]benzoxazepin-6-yl-N-(4-bromo-2-fluorophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(Br)cc1F)N1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1
InChIInChI=1S/C24H20BrFN4O2/c25-16-9-10-19(18(26)15-16)28-24(31)30-13-11-29(12-14-30)23-17-5-1-3-7-21(17)32-22-8-4-2-6-20(22)27-23/h1-10,15H,11-14H2,(H,28,31)
InChIKeyNYGUXOWZARALCY-UHFFFAOYSA-N
XLogP5.62
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.35
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-benzo[b][1,4]benzoxazepin-6-yl-N-(4-bromo-2-fluorophenyl)piperazine-1-carboxamide with MolForge

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Related Compounds

4-benzo[b][1,4]benzoxazepin-6-yl-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 46335361
4-benzo[b][1,4]benzoxazepin-6-yl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42689129
4-benzo[b][1,4]benzoxazepin-6-yl-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 42875915
4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-(2-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 42689674
4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)-N-phenylpiperazine-1-carboxamide
CID 42689553
N-(4-fluorophenyl)-4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689300
N-(2-methoxyphenyl)-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide
CID 42689279
N-(4-bromo-2-fluorophenyl)-4-[3-(trifluoromethyl)quinoxalin-2-yl]piperazine-1-carboxamide
CID 53052206
N-(4-chlorophenyl)-4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689286
N-(4-bromo-2-fluorophenyl)piperazine-1-carboxamide
CID 171854873
N-(4-propan-2-ylphenyl)-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
CID 42689251
(2R)-N-(2-fluorophenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 93006927

Frequently Asked Questions

What is the IUPAC name of 4-benzo[b][1,4]benzoxazepin-6-yl-N-(4-bromo-2-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-benzo[b][1,4]benzoxazepin-6-yl-N-(4-bromo-2-fluorophenyl)piperazine-1-carboxamide (CID 46335377) is 4-benzo[b][1,4]benzoxazepin-6-yl-N-(4-bromo-2-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-benzo[b][1,4]benzoxazepin-6-yl-N-(4-bromo-2-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-benzo[b][1,4]benzoxazepin-6-yl-N-(4-bromo-2-fluorophenyl)piperazine-1-carboxamide is O=C(Nc1ccc(Br)cc1F)N1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1.
What is the InChIKey of 4-benzo[b][1,4]benzoxazepin-6-yl-N-(4-bromo-2-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is NYGUXOWZARALCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrFN4O2/c25-16-9-10-19(18(26)15-16)28-24(31)30-13-11-29(12-14-30)23-17-5-1-3-7-21(17)32-22-8-4-2-6-20(22)27-23/h1-10,15H,11-14H2,(H,28,31).
What are the key properties of 4-benzo[b][1,4]benzoxazepin-6-yl-N-(4-bromo-2-fluorophenyl)piperazine-1-carboxamide?
4-benzo[b][1,4]benzoxazepin-6-yl-N-(4-bromo-2-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 495.35 g/mol, XLogP of 5.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzo[b][1,4]benzoxazepin-6-yl-N-(4-bromo-2-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 46335377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).