(3,4-dimethoxyphenyl)-[4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone

C28H26F3N3O4 — CID 42689032

IUPAC(3,4-dimethoxyphenyl)-[4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(C3=Nc4cc(C(F)(F)F)ccc4Oc4ccc(C)cc43)CC2)cc1OC
InChIInChI=1S/C28H26F3N3O4/c1-17-4-7-22-20(14-17)26(32-21-16-19(28(29,30)31)6-9-23(21)38-22)33-10-12-34(13-11-33)27(35)18-5-8-24(36-2)25(15-18)37-3/h4-9,14-16H,10-13H2,1-3H3
InChIKeyHJBXUFFLCMBQRK-UHFFFAOYSA-N
MW525.53 g/mol
LogP5.67
Rot. Bonds3

About (3,4-dimethoxyphenyl)-[4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone

(3,4-dimethoxyphenyl)-[4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone (PubChem CID 42689032) has the molecular formula C28H26F3N3O4 and a molecular weight of 525.53 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone
PubChem CID42689032
Molecular FormulaC28H26F3N3O4
Molecular Weight525.53 g/mol
Exact Mass525.19
IUPAC Name(3,4-dimethoxyphenyl)-[4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(C3=Nc4cc(C(F)(F)F)ccc4Oc4ccc(C)cc43)CC2)cc1OC
InChIInChI=1S/C28H26F3N3O4/c1-17-4-7-22-20(14-17)26(32-21-16-19(28(29,30)31)6-9-23(21)38-22)33-10-12-34(13-11-33)27(35)18-5-8-24(36-2)25(15-18)37-3/h4-9,14-16H,10-13H2,1-3H3
InChIKeyHJBXUFFLCMBQRK-UHFFFAOYSA-N
XLogP5.67
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.53
LogP ≤ 55.67
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
N-benzyl-4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
CID 42689615
(2-chloro-3-pyridinyl)-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone
CID 42688686
(4-fluorophenyl)-[4-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688816
[4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
CID 42689049
[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 42688747
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
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-(8-methoxy-2-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
CID 42688752
N-ethyl-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide
CID 42689463
[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 42688462

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-[4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone (CID 42689032) is (3,4-dimethoxyphenyl)-[4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-[4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(C3=Nc4cc(C(F)(F)F)ccc4Oc4ccc(C)cc43)CC2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-[4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone?
The InChIKey is HJBXUFFLCMBQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O4/c1-17-4-7-22-20(14-17)26(32-21-16-19(28(29,30)31)6-9-23(21)38-22)33-10-12-34(13-11-33)27(35)18-5-8-24(36-2)25(15-18)37-3/h4-9,14-16H,10-13H2,1-3H3.
What are the key properties of (3,4-dimethoxyphenyl)-[4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone?
(3,4-dimethoxyphenyl)-[4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone has a molecular weight of 525.53 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 42689032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).