N-benzyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide

C26H23F3N4O2 — CID 42689248

IUPACN-benzyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
SMILESO=C(NCc1ccccc1)N1CCN(C2=Nc3ccc(C(F)(F)F)cc3Oc3ccccc32)CC1
InChIInChI=1S/C26H23F3N4O2/c27-26(28,29)19-10-11-21-23(16-19)35-22-9-5-4-8-20(22)24(31-21)32-12-14-33(15-13-32)25(34)30-17-18-6-2-1-3-7-18/h1-11,16H,12-15,17H2,(H,30,34)
InChIKeyPDJIHZARGKRJEE-UHFFFAOYSA-N
MW480.49 g/mol
LogP5.42
Rot. Bonds2

About N-benzyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide

N-benzyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide (PubChem CID 42689248) has the molecular formula C26H23F3N4O2 and a molecular weight of 480.49 g/mol. Its IUPAC name is N-benzyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
PubChem CID42689248
Molecular FormulaC26H23F3N4O2
Molecular Weight480.49 g/mol
Exact Mass480.18
IUPAC NameN-benzyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
SMILESO=C(NCc1ccccc1)N1CCN(C2=Nc3ccc(C(F)(F)F)cc3Oc3ccccc32)CC1
InChIInChI=1S/C26H23F3N4O2/c27-26(28,29)19-10-11-21-23(16-19)35-22-9-5-4-8-20(22)24(31-21)32-12-14-33(15-13-32)25(34)30-17-18-6-2-1-3-7-18/h1-11,16H,12-15,17H2,(H,30,34)
InChIKeyPDJIHZARGKRJEE-UHFFFAOYSA-N
XLogP5.42
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.49
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide
CID 42689195
N-[(3-methylphenyl)methyl]-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide
CID 42689285
N-prop-2-enyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
CID 42689254
N-benzyl-4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
CID 42689615
benzyl 4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxylate
CID 42688377
N-(4-propan-2-ylphenyl)-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
CID 42689251
N-benzyl-4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689292
N-(2-methoxyphenyl)-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide
CID 42689279
6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]-2-(trifluoromethyl)benzo[b][1,4]benzoxazepine
CID 42875997
1-[(2R)-2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]-2-phenoxyethanone
CID 93006385
2-[4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]ethanol
CID 10222040
N-ethyl-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide
CID 42689463

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide?
The IUPAC name of N-benzyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide (CID 42689248) is N-benzyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-benzyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide?
The canonical SMILES for N-benzyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide is O=C(NCc1ccccc1)N1CCN(C2=Nc3ccc(C(F)(F)F)cc3Oc3ccccc32)CC1.
What is the InChIKey of N-benzyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide?
The InChIKey is PDJIHZARGKRJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O2/c27-26(28,29)19-10-11-21-23(16-19)35-22-9-5-4-8-20(22)24(31-21)32-12-14-33(15-13-32)25(34)30-17-18-6-2-1-3-7-18/h1-11,16H,12-15,17H2,(H,30,34).
What are the key properties of N-benzyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide?
N-benzyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide has a molecular weight of 480.49 g/mol, XLogP of 5.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide is sourced from PubChem (CID 42689248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).