N-(2-hydroxyethyl)-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzamide

C23H17F3N2O5 — CID 139467566

IUPACN-(2-hydroxyethyl)-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzamide
SMILESO=C(NCCO)c1cccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)c1
InChIInChI=1S/C23H17F3N2O5/c24-23(25,26)33-16-5-7-20-18(12-16)28-22(31)17-11-14(4-6-19(17)32-20)13-2-1-3-15(10-13)21(30)27-8-9-29/h1-7,10-12,29H,8-9H2,(H,27,30)(H,28,31)
InChIKeyOYDPQZMBRPAVGS-UHFFFAOYSA-N
MW458.39 g/mol
LogP4.33
Rot. Bonds5

About N-(2-hydroxyethyl)-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzamide

N-(2-hydroxyethyl)-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzamide (PubChem CID 139467566) has the molecular formula C23H17F3N2O5 and a molecular weight of 458.39 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzamide
PubChem CID139467566
Molecular FormulaC23H17F3N2O5
Molecular Weight458.39 g/mol
Exact Mass458.11
IUPAC NameN-(2-hydroxyethyl)-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzamide
SMILESO=C(NCCO)c1cccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)c1
InChIInChI=1S/C23H17F3N2O5/c24-23(25,26)33-16-5-7-20-18(12-16)28-22(31)17-11-14(4-6-19(17)32-20)13-2-1-3-15(10-13)21(30)27-8-9-29/h1-7,10-12,29H,8-9H2,(H,27,30)(H,28,31)
InChIKeyOYDPQZMBRPAVGS-UHFFFAOYSA-N
XLogP4.33
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-aminoethoxy)-N-(2,5-diethoxyphenyl)-3,5-dimethylbenzamide
CID 23653531
N-(2,5-dimethoxyphenyl)-2-ethoxybenzamide
CID 871808
N-hydroxy-6-(3-methoxy-6-oxobenzo[b][1,4]benzoxazepin-5-yl)hexanamide
CID 11848476
N-[3-[4-[4-(2,2,2-trifluoroacetyl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]phenyl]acetamide
CID 59604853
2H-Chromene-3-carboxylic acid [2,5-diethoxy-4-(2-methyl-benzoylamino)-phenyl]-amide
CID 3192766
US11649218, Example NCGC00373056
CID 139467264
US11649218, Example NCGC00373057
CID 139467551
US11649218, Example NCGC00356665
CID 139467712
US11649218, Example NCGC00356666
CID 139467935
US11649218, Example NCGC00411876
CID 139479001
N-(4-Benzoylamino-2,5-diethoxy-phenyl)-2-methoxy-benzamide
CID 1138778
N-(3-amino-3-oxopropyl)-4-methyl-6-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 134805823

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzamide?
The IUPAC name of N-(2-hydroxyethyl)-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzamide (CID 139467566) is N-(2-hydroxyethyl)-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzamide.
What is the SMILES notation for N-(2-hydroxyethyl)-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzamide?
The canonical SMILES for N-(2-hydroxyethyl)-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzamide is O=C(NCCO)c1cccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)c1.
What is the InChIKey of N-(2-hydroxyethyl)-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzamide?
The InChIKey is OYDPQZMBRPAVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O5/c24-23(25,26)33-16-5-7-20-18(12-16)28-22(31)17-11-14(4-6-19(17)32-20)13-2-1-3-15(10-13)21(30)27-8-9-29/h1-7,10-12,29H,8-9H2,(H,27,30)(H,28,31).
What are the key properties of N-(2-hydroxyethyl)-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzamide?
N-(2-hydroxyethyl)-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzamide has a molecular weight of 458.39 g/mol, XLogP of 4.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzamide is sourced from PubChem (CID 139467566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).