2-[4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-2-yl]acetic acid

C20H18F3N3O3 — CID 66601570

IUPAC2-[4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-2-yl]acetic acid
SMILESO=C(O)CC1CN(C2=Nc3cc(C(F)(F)F)ccc3Oc3ccccc32)CCN1
InChIInChI=1S/C20H18F3N3O3/c21-20(22,23)12-5-6-17-15(9-12)25-19(14-3-1-2-4-16(14)29-17)26-8-7-24-13(11-26)10-18(27)28/h1-6,9,13,24H,7-8,10-11H2,(H,27,28)
InChIKeyVCPHYVLUVKWJJI-UHFFFAOYSA-N
MW405.38 g/mol
LogP3.64
Rot. Bonds2

About 2-[4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-2-yl]acetic acid

2-[4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-2-yl]acetic acid (PubChem CID 66601570) has the molecular formula C20H18F3N3O3 and a molecular weight of 405.38 g/mol. Its IUPAC name is 2-[4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-2-yl]acetic acid
PubChem CID66601570
Molecular FormulaC20H18F3N3O3
Molecular Weight405.38 g/mol
Exact Mass405.13
IUPAC Name2-[4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-2-yl]acetic acid
SMILESO=C(O)CC1CN(C2=Nc3cc(C(F)(F)F)ccc3Oc3ccccc32)CCN1
InChIInChI=1S/C20H18F3N3O3/c21-20(22,23)12-5-6-17-15(9-12)25-19(14-3-1-2-4-16(14)29-17)26-8-7-24-13(11-26)10-18(27)28/h1-6,9,13,24H,7-8,10-11H2,(H,27,28)
InChIKeyVCPHYVLUVKWJJI-UHFFFAOYSA-N
XLogP3.64
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]acetic acid
CID 25134759
1-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]propan-2-one
CID 59822216
2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
CID 66602055
2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-N-(2-hydroxyethyl)-N-methylacetamide
CID 66602295
1-[2-methyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]-2-phenoxyethanone
CID 42688227
[(3R)-1-[2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]acetyl]pyrrolidin-3-yl]oxidanium
CID 163497391
1-[2-methyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 42688226
2-[4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]ethanol
CID 10222040
N-benzyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide
CID 42689195
2-[(2S)-4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 25135225
2-[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-2-yl]-N-(3-methoxypropyl)acetamide
CID 66601915
(2R)-N-(2-fluorophenyl)-2-methyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
CID 93006787

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-2-yl]acetic acid?
The IUPAC name of 2-[4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-2-yl]acetic acid (CID 66601570) is 2-[4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-2-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-2-yl]acetic acid is O=C(O)CC1CN(C2=Nc3cc(C(F)(F)F)ccc3Oc3ccccc32)CCN1.
What is the InChIKey of 2-[4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-2-yl]acetic acid?
The InChIKey is VCPHYVLUVKWJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3/c21-20(22,23)12-5-6-17-15(9-12)25-19(14-3-1-2-4-16(14)29-17)26-8-7-24-13(11-26)10-18(27)28/h1-6,9,13,24H,7-8,10-11H2,(H,27,28).
What are the key properties of 2-[4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-2-yl]acetic acid?
2-[4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-2-yl]acetic acid has a molecular weight of 405.38 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-2-yl]acetic acid is sourced from PubChem (CID 66601570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).