(4-chlorophenyl)-[(2R)-2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone

C26H21ClF3N3O2 — CID 93006373

IUPAC(4-chlorophenyl)-[(2R)-2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone
SMILESC[C@@H]1CN(C2=Nc3ccc(C(F)(F)F)cc3Oc3ccccc32)CCN1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H21ClF3N3O2/c1-16-15-32(12-13-33(16)25(34)17-6-9-19(27)10-7-17)24-20-4-2-3-5-22(20)35-23-14-18(26(28,29)30)8-11-21(23)31-24/h2-11,14,16H,12-13,15H2,1H3/t16-/m1/s1
InChIKeyMRVALMMYEXGCSE-MRXNPFEDSA-N
MW499.92 g/mol
LogP6.39
Rot. Bonds1

About (4-chlorophenyl)-[(2R)-2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone

(4-chlorophenyl)-[(2R)-2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone (PubChem CID 93006373) has the molecular formula C26H21ClF3N3O2 and a molecular weight of 499.92 g/mol. Its IUPAC name is (4-chlorophenyl)-[(2R)-2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[(2R)-2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone
PubChem CID93006373
Molecular FormulaC26H21ClF3N3O2
Molecular Weight499.92 g/mol
Exact Mass499.13
IUPAC Name(4-chlorophenyl)-[(2R)-2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone
SMILESC[C@@H]1CN(C2=Nc3ccc(C(F)(F)F)cc3Oc3ccccc32)CCN1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H21ClF3N3O2/c1-16-15-32(12-13-33(16)25(34)17-6-9-19(27)10-7-17)24-20-4-2-3-5-22(20)35-23-14-18(26(28,29)30)8-11-21(23)31-24/h2-11,14,16H,12-13,15H2,1H3/t16-/m1/s1
InChIKeyMRVALMMYEXGCSE-MRXNPFEDSA-N
XLogP6.39
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.92
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-fluorophenyl)-[2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone
CID 42688340
(2-chloro-3-pyridinyl)-[2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone
CID 42688360
[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 42688607
1-[(2R)-2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]-2-phenoxyethanone
CID 93006385
(2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 93006776
(2R)-N-(2-fluorophenyl)-2-methyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
CID 93006787
(3,5-dimethoxyphenyl)-[(2S)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methylpiperazin-1-yl]methanone
CID 98332165
1-[2-methyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]-2-phenoxyethanone
CID 42688227
[(2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 93006290
1-[2-methyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 42688226
[2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 42688981
(3,5-difluorophenyl)-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]methanone
CID 93006762

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[(2R)-2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[(2R)-2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone (CID 93006373) is (4-chlorophenyl)-[(2R)-2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[(2R)-2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[(2R)-2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone is C[C@@H]1CN(C2=Nc3ccc(C(F)(F)F)cc3Oc3ccccc32)CCN1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)-[(2R)-2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone?
The InChIKey is MRVALMMYEXGCSE-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H21ClF3N3O2/c1-16-15-32(12-13-33(16)25(34)17-6-9-19(27)10-7-17)24-20-4-2-3-5-22(20)35-23-14-18(26(28,29)30)8-11-21(23)31-24/h2-11,14,16H,12-13,15H2,1H3/t16-/m1/s1.
What are the key properties of (4-chlorophenyl)-[(2R)-2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone?
(4-chlorophenyl)-[(2R)-2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone has a molecular weight of 499.92 g/mol, XLogP of 6.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[(2R)-2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 93006373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).