N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-(trifluoromethyl)benzamide

C23H17F3N2O3 — CID 40947269

IUPACN-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-(trifluoromethyl)benzamide
SMILESCCN1C(=O)c2cc(NC(=O)c3ccccc3C(F)(F)F)ccc2Oc2ccccc21
InChIInChI=1S/C23H17F3N2O3/c1-2-28-18-9-5-6-10-20(18)31-19-12-11-14(13-16(19)22(28)30)27-21(29)15-7-3-4-8-17(15)23(24,25)26/h3-13H,2H2,1H3,(H,27,29)
InChIKeyIPMUDTGHSQJIAP-UHFFFAOYSA-N
MW426.39 g/mol
LogP5.73
Rot. Bonds3

About N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-(trifluoromethyl)benzamide

N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-(trifluoromethyl)benzamide (PubChem CID 40947269) has the molecular formula C23H17F3N2O3 and a molecular weight of 426.39 g/mol. Its IUPAC name is N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-(trifluoromethyl)benzamide
PubChem CID40947269
Molecular FormulaC23H17F3N2O3
Molecular Weight426.39 g/mol
Exact Mass426.12
IUPAC NameN-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-(trifluoromethyl)benzamide
SMILESCCN1C(=O)c2cc(NC(=O)c3ccccc3C(F)(F)F)ccc2Oc2ccccc21
InChIInChI=1S/C23H17F3N2O3/c1-2-28-18-9-5-6-10-20(18)31-19-12-11-14(13-16(19)22(28)30)27-21(29)15-7-3-4-8-17(15)23(24,25)26/h3-13H,2H2,1H3,(H,27,29)
InChIKeyIPMUDTGHSQJIAP-UHFFFAOYSA-N
XLogP5.73
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.39
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 40947312
N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-(trifluoromethyl)benzamide
CID 40947791
2-ethoxy-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)acetamide
CID 40947309
5-ethyl-6-oxo-N-[4-(trifluoromethyl)phenyl]benzo[b][1,4]benzoxazepine-3-carboxamide
CID 53132952
N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)propane-1-sulfonamide
CID 40889041
[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzoxazepin-8-yl]carbamic acid
CID 174190215
[2-[(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)carbamoyl]phenyl] acetate
CID 40947157
N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-nitrobenzamide
CID 40947161
N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)butanamide
CID 20933384
methyl 4-[(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563041
N-[4-(diethylcarbamoyl)phenyl]-2-(trifluoromethyl)benzamide
CID 4785724
N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-4-fluoro-2-methylbenzenesulfonamide
CID 40889087

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-(trifluoromethyl)benzamide?
The IUPAC name of N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-(trifluoromethyl)benzamide (CID 40947269) is N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-(trifluoromethyl)benzamide is CCN1C(=O)c2cc(NC(=O)c3ccccc3C(F)(F)F)ccc2Oc2ccccc21.
What is the InChIKey of N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-(trifluoromethyl)benzamide?
The InChIKey is IPMUDTGHSQJIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O3/c1-2-28-18-9-5-6-10-20(18)31-19-12-11-14(13-16(19)22(28)30)27-21(29)15-7-3-4-8-17(15)23(24,25)26/h3-13H,2H2,1H3,(H,27,29).
What are the key properties of N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-(trifluoromethyl)benzamide?
N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-(trifluoromethyl)benzamide has a molecular weight of 426.39 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 40947269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).