2,2-dimethyl-1-[2-methyl-4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]propan-1-one

C25H28F3N3O2 — CID 42689035

IUPAC2,2-dimethyl-1-[2-methyl-4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]propan-1-one
SMILESCc1ccc2c(c1)C(N1CCN(C(=O)C(C)(C)C)C(C)C1)=Nc1cc(C(F)(F)F)ccc1O2
InChIInChI=1S/C25H28F3N3O2/c1-15-6-8-20-18(12-15)22(29-19-13-17(25(26,27)28)7-9-21(19)33-20)30-10-11-31(16(2)14-30)23(32)24(3,4)5/h6-9,12-13,16H,10-11,14H2,1-5H3
InChIKeyGTIGOVYFICAWOC-UHFFFAOYSA-N
MW459.51 g/mol
LogP5.78
Rot. Bonds

About 2,2-dimethyl-1-[2-methyl-4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]propan-1-one

2,2-dimethyl-1-[2-methyl-4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]propan-1-one (PubChem CID 42689035) has the molecular formula C25H28F3N3O2 and a molecular weight of 459.51 g/mol. Its IUPAC name is 2,2-dimethyl-1-[2-methyl-4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[2-methyl-4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]propan-1-one
PubChem CID42689035
Molecular FormulaC25H28F3N3O2
Molecular Weight459.51 g/mol
Exact Mass459.21
IUPAC Name2,2-dimethyl-1-[2-methyl-4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]propan-1-one
SMILESCc1ccc2c(c1)C(N1CCN(C(=O)C(C)(C)C)C(C)C1)=Nc1cc(C(F)(F)F)ccc1O2
InChIInChI=1S/C25H28F3N3O2/c1-15-6-8-20-18(12-15)22(29-19-13-17(25(26,27)28)7-9-21(19)33-20)30-10-11-31(16(2)14-30)23(32)24(3,4)5/h6-9,12-13,16H,10-11,14H2,1-5H3
InChIKeyGTIGOVYFICAWOC-UHFFFAOYSA-N
XLogP5.78
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.51
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 42688784
1-[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 42688473
1-[2-methyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]-2-phenoxyethanone
CID 42688227
(3,5-dimethoxyphenyl)-[(2S)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]methanone
CID 98332165
1-[2-methyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 42688226
[2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 42688981
(2R)-N-(2-fluorophenyl)-2-methyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
CID 93006787
1-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one
CID 93006736
N-tert-butyl-4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazine-1-carboxamide
CID 42689336
1-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-phenylethanone
CID 93006734
(3,5-difluorophenyl)-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone
CID 93006762
N-ethyl-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689571

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[2-methyl-4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[2-methyl-4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]propan-1-one (CID 42689035) is 2,2-dimethyl-1-[2-methyl-4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[2-methyl-4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[2-methyl-4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]propan-1-one is Cc1ccc2c(c1)C(N1CCN(C(=O)C(C)(C)C)C(C)C1)=Nc1cc(C(F)(F)F)ccc1O2.
What is the InChIKey of 2,2-dimethyl-1-[2-methyl-4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]propan-1-one?
The InChIKey is GTIGOVYFICAWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O2/c1-15-6-8-20-18(12-15)22(29-19-13-17(25(26,27)28)7-9-21(19)33-20)30-10-11-31(16(2)14-30)23(32)24(3,4)5/h6-9,12-13,16H,10-11,14H2,1-5H3.
What are the key properties of 2,2-dimethyl-1-[2-methyl-4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]propan-1-one?
2,2-dimethyl-1-[2-methyl-4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]propan-1-one has a molecular weight of 459.51 g/mol, XLogP of 5.78, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[2-methyl-4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 42689035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).