N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-(trifluoromethyl)benzamide

C23H17F3N2O3 — CID 40947791

IUPACN-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-(trifluoromethyl)benzamide
SMILESCc1ccc2c(c1)N(C)C(=O)c1cc(NC(=O)c3ccccc3C(F)(F)F)ccc1O2
InChIInChI=1S/C23H17F3N2O3/c1-13-7-9-20-18(11-13)28(2)22(30)16-12-14(8-10-19(16)31-20)27-21(29)15-5-3-4-6-17(15)23(24,25)26/h3-12H,1-2H3,(H,27,29)
InChIKeyMTAGRVWOEBXRKR-UHFFFAOYSA-N
MW426.39 g/mol
LogP5.65
Rot. Bonds2

About N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-(trifluoromethyl)benzamide

N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-(trifluoromethyl)benzamide (PubChem CID 40947791) has the molecular formula C23H17F3N2O3 and a molecular weight of 426.39 g/mol. Its IUPAC name is N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-(trifluoromethyl)benzamide
PubChem CID40947791
Molecular FormulaC23H17F3N2O3
Molecular Weight426.39 g/mol
Exact Mass426.12
IUPAC NameN-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-(trifluoromethyl)benzamide
SMILESCc1ccc2c(c1)N(C)C(=O)c1cc(NC(=O)c3ccccc3C(F)(F)F)ccc1O2
InChIInChI=1S/C23H17F3N2O3/c1-13-7-9-20-18(11-13)28(2)22(30)16-12-14(8-10-19(16)31-20)27-21(29)15-5-3-4-6-17(15)23(24,25)26/h3-12H,1-2H3,(H,27,29)
InChIKeyMTAGRVWOEBXRKR-UHFFFAOYSA-N
XLogP5.65
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.39
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-(trifluoromethyl)benzamide?
The IUPAC name of N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-(trifluoromethyl)benzamide (CID 40947791) is N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-(trifluoromethyl)benzamide is Cc1ccc2c(c1)N(C)C(=O)c1cc(NC(=O)c3ccccc3C(F)(F)F)ccc1O2.
What is the InChIKey of N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-(trifluoromethyl)benzamide?
The InChIKey is MTAGRVWOEBXRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O3/c1-13-7-9-20-18(11-13)28(2)22(30)16-12-14(8-10-19(16)31-20)27-21(29)15-5-3-4-6-17(15)23(24,25)26/h3-12H,1-2H3,(H,27,29).
What are the key properties of N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-(trifluoromethyl)benzamide?
N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-(trifluoromethyl)benzamide has a molecular weight of 426.39 g/mol, XLogP of 5.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 40947791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).