(2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C26H23F3N4O2 — CID 93006776

IUPAC(2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESC[C@H]1CN(C2=Nc3ccccc3Oc3ccccc32)CCN1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H23F3N4O2/c1-17-16-32(13-14-33(17)25(34)30-19-8-6-7-18(15-19)26(27,28)29)24-20-9-2-4-11-22(20)35-23-12-5-3-10-21(23)31-24/h2-12,15,17H,13-14,16H2,1H3,(H,30,34)/t17-/m0/s1
InChIKeyATZLVVBAQLJZEY-KRWDZBQOSA-N
MW480.49 g/mol
LogP6.13
Rot. Bonds1

About (2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

(2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 93006776) has the molecular formula C26H23F3N4O2 and a molecular weight of 480.49 g/mol. Its IUPAC name is (2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID93006776
Molecular FormulaC26H23F3N4O2
Molecular Weight480.49 g/mol
Exact Mass480.18
IUPAC Name(2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESC[C@H]1CN(C2=Nc3ccccc3Oc3ccccc32)CCN1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H23F3N4O2/c1-17-16-32(13-14-33(17)25(34)30-19-8-6-7-18(15-19)26(27,28)29)24-20-9-2-4-11-22(20)35-23-12-5-3-10-21(23)31-24/h2-12,15,17H,13-14,16H2,1H3,(H,30,34)/t17-/m0/s1
InChIKeyATZLVVBAQLJZEY-KRWDZBQOSA-N
XLogP6.13
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.49
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzo[b][1,4]benzoxazepin-6-yl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42689129
(2R)-N-(2-fluorophenyl)-2-methyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
CID 93006787
4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(3-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 42875976
(4-fluorophenyl)-[2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone
CID 42688340
(4-chlorophenyl)-[(2R)-2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone
CID 93006373
N-(4-chlorophenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689570
1-[(2R)-2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]-2-phenoxyethanone
CID 93006385
4-(9-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 42689319
(2-chloro-3-pyridinyl)-[2-methyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]methanone
CID 42688360
4-(10-methoxybenzo[b][1,4]benzoxazepin-6-yl)-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 42689540
1-[2-methyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 42688226
(2R)-4-[8-methoxy-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 98433768

Frequently Asked Questions

What is the IUPAC name of (2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of (2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 93006776) is (2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for (2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for (2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is C[C@H]1CN(C2=Nc3ccccc3Oc3ccccc32)CCN1C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is ATZLVVBAQLJZEY-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H23F3N4O2/c1-17-16-32(13-14-33(17)25(34)30-19-8-6-7-18(15-19)26(27,28)29)24-20-9-2-4-11-22(20)35-23-12-5-3-10-21(23)31-24/h2-12,15,17H,13-14,16H2,1H3,(H,30,34)/t17-/m0/s1.
What are the key properties of (2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
(2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 480.49 g/mol, XLogP of 6.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-benzo[b][1,4]benzoxazepin-6-yl-2-methyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 93006776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).