1-(2-hydroxyethyl)-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one

C20H20F3NO3 — CID 21290541

IUPAC1-(2-hydroxyethyl)-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCOc1ccc(C2CC(=O)N(CCO)c3ccc(C(F)(F)F)cc3C2)cc1
InChIInChI=1S/C20H20F3NO3/c1-27-17-5-2-13(3-6-17)14-10-15-11-16(20(21,22)23)4-7-18(15)24(8-9-25)19(26)12-14/h2-7,11,14,25H,8-10,12H2,1H3
InChIKeyZDOKCZWOAFLIBG-UHFFFAOYSA-N
MW379.38 g/mol
LogP3.77
Rot. Bonds4

About 1-(2-hydroxyethyl)-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one

1-(2-hydroxyethyl)-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 21290541) has the molecular formula C20H20F3NO3 and a molecular weight of 379.38 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID21290541
Molecular FormulaC20H20F3NO3
Molecular Weight379.38 g/mol
Exact Mass379.14
IUPAC Name1-(2-hydroxyethyl)-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCOc1ccc(C2CC(=O)N(CCO)c3ccc(C(F)(F)F)cc3C2)cc1
InChIInChI=1S/C20H20F3NO3/c1-27-17-5-2-13(3-6-17)14-10-15-11-16(20(21,22)23)4-7-18(15)24(8-9-25)19(26)12-14/h2-7,11,14,25H,8-10,12H2,1H3
InChIKeyZDOKCZWOAFLIBG-UHFFFAOYSA-N
XLogP3.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 1-(2-hydroxyethyl)-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 21290541) is 1-(2-hydroxyethyl)-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 1-(2-hydroxyethyl)-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 1-(2-hydroxyethyl)-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one is COc1ccc(C2CC(=O)N(CCO)c3ccc(C(F)(F)F)cc3C2)cc1.
What is the InChIKey of 1-(2-hydroxyethyl)-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is ZDOKCZWOAFLIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO3/c1-27-17-5-2-13(3-6-17)14-10-15-11-16(20(21,22)23)4-7-18(15)24(8-9-25)19(26)12-14/h2-7,11,14,25H,8-10,12H2,1H3.
What are the key properties of 1-(2-hydroxyethyl)-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
1-(2-hydroxyethyl)-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 379.38 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 21290541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).