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

C22H21F3N4O2 — CID 42689254

IUPACN-prop-2-enyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
SMILESC=CCNC(=O)N1CCN(C2=Nc3ccc(C(F)(F)F)cc3Oc3ccccc32)CC1
InChIInChI=1S/C22H21F3N4O2/c1-2-9-26-21(30)29-12-10-28(11-13-29)20-16-5-3-4-6-18(16)31-19-14-15(22(23,24)25)7-8-17(19)27-20/h2-8,14H,1,9-13H2,(H,26,30)
InChIKeyOPQRLMKGOAURCA-UHFFFAOYSA-N
MW430.43 g/mol
LogP4.40
Rot. Bonds2

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

N-prop-2-enyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide (PubChem CID 42689254) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is N-prop-2-enyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-prop-2-enyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
PubChem CID42689254
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC NameN-prop-2-enyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
SMILESC=CCNC(=O)N1CCN(C2=Nc3ccc(C(F)(F)F)cc3Oc3ccccc32)CC1
InChIInChI=1S/C22H21F3N4O2/c1-2-9-26-21(30)29-12-10-28(11-13-29)20-16-5-3-4-6-18(16)31-19-14-15(22(23,24)25)7-8-17(19)27-20/h2-8,14H,1,9-13H2,(H,26,30)
InChIKeyOPQRLMKGOAURCA-UHFFFAOYSA-N
XLogP4.40
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
CID 42689248
N-(4-propan-2-ylphenyl)-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
CID 42689251
N-[(3-methylphenyl)methyl]-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide
CID 42689285
N-benzyl-4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide
CID 42689195
4-benzo[b][1,4]benzoxazepin-6-yl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42689129
benzyl 4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxylate
CID 42688377
N-(2-methoxyphenyl)-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]-1,4-diazepane-1-carboxamide
CID 42689279
4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-N-prop-2-enyl-1,4-diazepane-1-carboxamide
CID 42689682
N-benzyl-4-[8-methyl-3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide
CID 42689615
6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]-2-(trifluoromethyl)benzo[b][1,4]benzoxazepine
CID 42875997
4-[2-chloro-5-(trifluoromethyl)phenyl]-N-prop-2-enylpiperazine-1-carboxamide
CID 113103718
2-[4-[3-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazin-1-yl]ethanol
CID 10222040

Frequently Asked Questions

What is the IUPAC name of N-prop-2-enyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide?
The IUPAC name of N-prop-2-enyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide (CID 42689254) is N-prop-2-enyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-prop-2-enyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide?
The canonical SMILES for N-prop-2-enyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide is C=CCNC(=O)N1CCN(C2=Nc3ccc(C(F)(F)F)cc3Oc3ccccc32)CC1.
What is the InChIKey of N-prop-2-enyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide?
The InChIKey is OPQRLMKGOAURCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c1-2-9-26-21(30)29-12-10-28(11-13-29)20-16-5-3-4-6-18(16)31-19-14-15(22(23,24)25)7-8-17(19)27-20/h2-8,14H,1,9-13H2,(H,26,30).
What are the key properties of N-prop-2-enyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide?
N-prop-2-enyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide has a molecular weight of 430.43 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enyl-4-[2-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]piperazine-1-carboxamide is sourced from PubChem (CID 42689254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).