8-[3-(2-hydroxypropan-2-yl)phenyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one

C23H18F3NO4 — CID 139479001

IUPAC8-[3-(2-hydroxypropan-2-yl)phenyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCC(C)(O)c1cccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)c1
InChIInChI=1S/C23H18F3NO4/c1-22(2,29)15-5-3-4-13(10-15)14-6-8-19-17(11-14)21(28)27-18-12-16(31-23(24,25)26)7-9-20(18)30-19/h3-12,29H,1-2H3,(H,27,28)
InChIKeyRBBUGVSGDMXZQF-UHFFFAOYSA-N
MW429.39 g/mol
LogP5.84
Rot. Bonds3

About 8-[3-(2-hydroxypropan-2-yl)phenyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one

8-[3-(2-hydroxypropan-2-yl)phenyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 139479001) has the molecular formula C23H18F3NO4 and a molecular weight of 429.39 g/mol. Its IUPAC name is 8-[3-(2-hydroxypropan-2-yl)phenyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name8-[3-(2-hydroxypropan-2-yl)phenyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID139479001
Molecular FormulaC23H18F3NO4
Molecular Weight429.39 g/mol
Exact Mass429.12
IUPAC Name8-[3-(2-hydroxypropan-2-yl)phenyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCC(C)(O)c1cccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)c1
InChIInChI=1S/C23H18F3NO4/c1-22(2,29)15-5-3-4-13(10-15)14-6-8-19-17(11-14)21(28)27-18-12-16(31-23(24,25)26)7-9-20(18)30-19/h3-12,29H,1-2H3,(H,27,28)
InChIKeyRBBUGVSGDMXZQF-UHFFFAOYSA-N
XLogP5.84
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.39
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 8-[3-(2-hydroxypropan-2-yl)phenyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Naphthalenecarboxamide, N-(2,5-dimethoxyphenyl)-3-hydroxy-
CID 66715
N-(2,5-dimethoxyphenyl)-2-ethoxybenzamide
CID 871808
N-[2-(benzyloxy)-5-(trifluoromethyl)phenyl]-2-hydroxybenzamide
CID 5123507
N-(2,5-dimethoxyphenyl)-3-methoxynaphthalene-2-carboxamide
CID 766611
2H-Chromene-3-carboxylic acid [2,5-diethoxy-4-(2-methyl-benzoylamino)-phenyl]-amide
CID 3192766
N-(2,5-dimethoxyphenyl)-5,7-dimethyl-4-oxo-4H-chromene-2-carboxamide
CID 16013402
2-fluoro-N-[4-(2-hydroxypropan-2-yl)phenyl]-3-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 166631661
2-(2,5-Dimethoxyphenylcarbamoyl)phenyl acetate
CID 3361211
2-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-5-methylbenzo[b][1,4]benzoxazepin-6-one
CID 71455271
US11649218, Example NCGC00373056
CID 139467264
US11649218, Example NCGC00373057
CID 139467551
US11649218, Example NCGC00356665
CID 139467712

Frequently Asked Questions

What is the IUPAC name of 8-[3-(2-hydroxypropan-2-yl)phenyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 8-[3-(2-hydroxypropan-2-yl)phenyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one (CID 139479001) is 8-[3-(2-hydroxypropan-2-yl)phenyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 8-[3-(2-hydroxypropan-2-yl)phenyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 8-[3-(2-hydroxypropan-2-yl)phenyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is CC(C)(O)c1cccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)c1.
What is the InChIKey of 8-[3-(2-hydroxypropan-2-yl)phenyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is RBBUGVSGDMXZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3NO4/c1-22(2,29)15-5-3-4-13(10-15)14-6-8-19-17(11-14)21(28)27-18-12-16(31-23(24,25)26)7-9-20(18)30-19/h3-12,29H,1-2H3,(H,27,28).
What are the key properties of 8-[3-(2-hydroxypropan-2-yl)phenyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one?
8-[3-(2-hydroxypropan-2-yl)phenyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 429.39 g/mol, XLogP of 5.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(2-hydroxypropan-2-yl)phenyl]-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 139479001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).