8-hydroxy-N-[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

C21H23F3N2O3 — CID 139000788

IUPAC8-hydroxy-N-[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCC(C)(CNC(=O)N1CCOc2cc(O)ccc2C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H23F3N2O3/c1-20(2,15-4-6-16(7-5-15)21(22,23)24)13-25-19(28)26-9-10-29-18-11-17(27)8-3-14(18)12-26/h3-8,11,27H,9-10,12-13H2,1-2H3,(H,25,28)
InChIKeyOLEQUVOBODAMTJ-UHFFFAOYSA-N
MW408.42 g/mol
LogP4.29
Rot. Bonds3

About 8-hydroxy-N-[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

8-hydroxy-N-[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (PubChem CID 139000788) has the molecular formula C21H23F3N2O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is 8-hydroxy-N-[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound Name8-hydroxy-N-[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
PubChem CID139000788
Molecular FormulaC21H23F3N2O3
Molecular Weight408.42 g/mol
Exact Mass408.17
IUPAC Name8-hydroxy-N-[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCC(C)(CNC(=O)N1CCOc2cc(O)ccc2C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H23F3N2O3/c1-20(2,15-4-6-16(7-5-15)21(22,23)24)13-25-19(28)26-9-10-29-18-11-17(27)8-3-14(18)12-26/h3-8,11,27H,9-10,12-13H2,1-2H3,(H,25,28)
InChIKeyOLEQUVOBODAMTJ-UHFFFAOYSA-N
XLogP4.29
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 8-hydroxy-N-[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-N-[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of 8-hydroxy-N-[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (CID 139000788) is 8-hydroxy-N-[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for 8-hydroxy-N-[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for 8-hydroxy-N-[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is CC(C)(CNC(=O)N1CCOc2cc(O)ccc2C1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 8-hydroxy-N-[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The InChIKey is OLEQUVOBODAMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O3/c1-20(2,15-4-6-16(7-5-15)21(22,23)24)13-25-19(28)26-9-10-29-18-11-17(27)8-3-14(18)12-26/h3-8,11,27H,9-10,12-13H2,1-2H3,(H,25,28).
What are the key properties of 8-hydroxy-N-[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
8-hydroxy-N-[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide has a molecular weight of 408.42 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-N-[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 139000788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).