[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C27H24F3N3O3 — CID 42688607

IUPAC[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCOc1ccc2c(c1)C(N1CCN(C(=O)c3ccc(C(F)(F)F)cc3)C(C)C1)=Nc1ccccc1O2
InChIInChI=1S/C27H24F3N3O3/c1-17-16-32(13-14-33(17)26(34)18-7-9-19(10-8-18)27(28,29)30)25-21-15-20(35-2)11-12-23(21)36-24-6-4-3-5-22(24)31-25/h3-12,15,17H,13-14,16H2,1-2H3
InChIKeyFAOXCWIGLZIXBF-UHFFFAOYSA-N
MW495.50 g/mol
LogP5.74
Rot. Bonds2

About [4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 42688607) has the molecular formula C27H24F3N3O3 and a molecular weight of 495.50 g/mol. Its IUPAC name is [4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID42688607
Molecular FormulaC27H24F3N3O3
Molecular Weight495.50 g/mol
Exact Mass495.18
IUPAC Name[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCOc1ccc2c(c1)C(N1CCN(C(=O)c3ccc(C(F)(F)F)cc3)C(C)C1)=Nc1ccccc1O2
InChIInChI=1S/C27H24F3N3O3/c1-17-16-32(13-14-33(17)26(34)18-7-9-19(10-8-18)27(28,29)30)25-21-15-20(35-2)11-12-23(21)36-24-6-4-3-5-22(24)31-25/h3-12,15,17H,13-14,16H2,1-2H3
InChIKeyFAOXCWIGLZIXBF-UHFFFAOYSA-N
XLogP5.74
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.50
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3,5-dimethoxyphenyl)-[(2S)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]methanone
CID 98332165
[(2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 93006290
(4-fluorophenyl)-[2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone
CID 42688340
1-[(2R)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 93006479
(4-chlorophenyl)-[(2R)-2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone
CID 93006373
1-[(2R)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 93006515
4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(2-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 42875936
benzyl (2S)-4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazine-1-carboxylate
CID 93006496
1-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-phenylbutan-1-one
CID 42688599
[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone
CID 42875833
1-[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 42688473
(2R)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 98433768

Frequently Asked Questions

What is the IUPAC name of [4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 42688607) is [4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is COc1ccc2c(c1)C(N1CCN(C(=O)c3ccc(C(F)(F)F)cc3)C(C)C1)=Nc1ccccc1O2.
What is the InChIKey of [4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is FAOXCWIGLZIXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O3/c1-17-16-32(13-14-33(17)26(34)18-7-9-19(10-8-18)27(28,29)30)25-21-15-20(35-2)11-12-23(21)36-24-6-4-3-5-22(24)31-25/h3-12,15,17H,13-14,16H2,1-2H3.
What are the key properties of [4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 495.50 g/mol, XLogP of 5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 42688607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).