(3-methoxyphenyl)-[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone

C27H24F3N3O4 — CID 42688467

IUPAC(3-methoxyphenyl)-[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCN(C3=Nc4cc(C(F)(F)F)ccc4Oc4cc(OC)ccc43)CC2)c1
InChIInChI=1S/C27H24F3N3O4/c1-35-19-5-3-4-17(14-19)26(34)33-12-10-32(11-13-33)25-21-8-7-20(36-2)16-24(21)37-23-9-6-18(27(28,29)30)15-22(23)31-25/h3-9,14-16H,10-13H2,1-2H3
InChIKeyHRUHKGCIXYDPPM-UHFFFAOYSA-N
MW511.50 g/mol
LogP5.36
Rot. Bonds3

About (3-methoxyphenyl)-[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone

(3-methoxyphenyl)-[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone (PubChem CID 42688467) has the molecular formula C27H24F3N3O4 and a molecular weight of 511.50 g/mol. Its IUPAC name is (3-methoxyphenyl)-[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-methoxyphenyl)-[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone
PubChem CID42688467
Molecular FormulaC27H24F3N3O4
Molecular Weight511.50 g/mol
Exact Mass511.17
IUPAC Name(3-methoxyphenyl)-[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCN(C3=Nc4cc(C(F)(F)F)ccc4Oc4cc(OC)ccc43)CC2)c1
InChIInChI=1S/C27H24F3N3O4/c1-35-19-5-3-4-17(14-19)26(34)33-12-10-32(11-13-33)25-21-8-7-20(36-2)16-24(21)37-23-9-6-18(27(28,29)30)15-22(23)31-25/h3-9,14-16H,10-13H2,1-2H3
InChIKeyHRUHKGCIXYDPPM-UHFFFAOYSA-N
XLogP5.36
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.50
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 42688462
[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-phenylmethanone
CID 42688387
[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 42688747
(4-fluorophenyl)-[4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methanone
CID 42688388
(2-chloro-3-pyridinyl)-[4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone
CID 42688686
(3,4-dimethoxyphenyl)-[4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone
CID 42689032
N-ethyl-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide
CID 42689463
N-(3-fluorophenyl)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
CID 42689440
4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 42689319
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
(3,5-dimethoxyphenyl)-[(2S)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]methanone
CID 98332165

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)-[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone?
The IUPAC name of (3-methoxyphenyl)-[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone (CID 42688467) is (3-methoxyphenyl)-[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-methoxyphenyl)-[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3-methoxyphenyl)-[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone is COc1cccc(C(=O)N2CCN(C3=Nc4cc(C(F)(F)F)ccc4Oc4cc(OC)ccc43)CC2)c1.
What is the InChIKey of (3-methoxyphenyl)-[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone?
The InChIKey is HRUHKGCIXYDPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O4/c1-35-19-5-3-4-17(14-19)26(34)33-12-10-32(11-13-33)25-21-8-7-20(36-2)16-24(21)37-23-9-6-18(27(28,29)30)15-22(23)31-25/h3-9,14-16H,10-13H2,1-2H3.
What are the key properties of (3-methoxyphenyl)-[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone?
(3-methoxyphenyl)-[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone has a molecular weight of 511.50 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)-[4-[9-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 42688467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).