[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]-thiophen-2-ylmethanone

C24H20F3N3O3S — CID 42688462

IUPAC[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc2c(c1)Oc1ccc(C(F)(F)F)cc1N=C2N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C24H20F3N3O3S/c1-32-16-5-6-17-20(14-16)33-19-7-4-15(24(25,26)27)13-18(19)28-22(17)29-8-10-30(11-9-29)23(31)21-3-2-12-34-21/h2-7,12-14H,8-11H2,1H3
InChIKeyPXSDETXHEXUNAW-UHFFFAOYSA-N
MW487.50 g/mol
LogP5.42
Rot. Bonds2

About [4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]-thiophen-2-ylmethanone

[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 42688462) has the molecular formula C24H20F3N3O3S and a molecular weight of 487.50 g/mol. Its IUPAC name is [4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID42688462
Molecular FormulaC24H20F3N3O3S
Molecular Weight487.50 g/mol
Exact Mass487.12
IUPAC Name[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc2c(c1)Oc1ccc(C(F)(F)F)cc1N=C2N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C24H20F3N3O3S/c1-32-16-5-6-17-20(14-16)33-19-7-4-15(24(25,26)27)13-18(19)28-22(17)29-8-10-30(11-9-29)23(31)21-3-2-12-34-21/h2-7,12-14H,8-11H2,1H3
InChIKeyPXSDETXHEXUNAW-UHFFFAOYSA-N
XLogP5.42
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.50
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-methoxyphenyl)-[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone
CID 42688467
[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 42688747
[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
CID 42688823
(2-chloro-3-pyridinyl)-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone
CID 42688686
[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-thiophen-2-ylmethanone
CID 42875833
N-ethyl-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide
CID 42689463
(4-fluorophenyl)-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688388
N-(4-fluorophenyl)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
CID 42689446
2-cyclopentyl-1-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]ethanone
CID 42688684
[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
CID 42688387
1-[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 42688473
N-(3-fluorophenyl)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
CID 42689440

Frequently Asked Questions

What is the IUPAC name of [4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 42688462) is [4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]-thiophen-2-ylmethanone is COc1ccc2c(c1)Oc1ccc(C(F)(F)F)cc1N=C2N1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of [4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is PXSDETXHEXUNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O3S/c1-32-16-5-6-17-20(14-16)33-19-7-4-15(24(25,26)27)13-18(19)28-22(17)29-8-10-30(11-9-29)23(31)21-3-2-12-34-21/h2-7,12-14H,8-11H2,1H3.
What are the key properties of [4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 487.50 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 42688462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).