(7S)-7-phenyl-1-[2-[2-(trifluoromethyl)phenoxy]acetyl]-1,4-diazepan-5-one

C20H19F3N2O3 — CID 94130900

IUPAC(7S)-7-phenyl-1-[2-[2-(trifluoromethyl)phenoxy]acetyl]-1,4-diazepan-5-one
SMILESO=C1C[C@@H](c2ccccc2)N(C(=O)COc2ccccc2C(F)(F)F)CCN1
InChIInChI=1S/C20H19F3N2O3/c21-20(22,23)15-8-4-5-9-17(15)28-13-19(27)25-11-10-24-18(26)12-16(25)14-6-2-1-3-7-14/h1-9,16H,10-13H2,(H,24,26)/t16-/m0/s1
InChIKeyROBBLMDUTRQJML-INIZCTEOSA-N
MW392.38 g/mol
LogP3.17
Rot. Bonds4

About (7S)-7-phenyl-1-[2-[2-(trifluoromethyl)phenoxy]acetyl]-1,4-diazepan-5-one

(7S)-7-phenyl-1-[2-[2-(trifluoromethyl)phenoxy]acetyl]-1,4-diazepan-5-one (PubChem CID 94130900) has the molecular formula C20H19F3N2O3 and a molecular weight of 392.38 g/mol. Its IUPAC name is (7S)-7-phenyl-1-[2-[2-(trifluoromethyl)phenoxy]acetyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(7S)-7-phenyl-1-[2-[2-(trifluoromethyl)phenoxy]acetyl]-1,4-diazepan-5-one
PubChem CID94130900
Molecular FormulaC20H19F3N2O3
Molecular Weight392.38 g/mol
Exact Mass392.13
IUPAC Name(7S)-7-phenyl-1-[2-[2-(trifluoromethyl)phenoxy]acetyl]-1,4-diazepan-5-one
SMILESO=C1C[C@@H](c2ccccc2)N(C(=O)COc2ccccc2C(F)(F)F)CCN1
InChIInChI=1S/C20H19F3N2O3/c21-20(22,23)15-8-4-5-9-17(15)28-13-19(27)25-11-10-24-18(26)12-16(25)14-6-2-1-3-7-14/h1-9,16H,10-13H2,(H,24,26)/t16-/m0/s1
InChIKeyROBBLMDUTRQJML-INIZCTEOSA-N
XLogP3.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-phenyl-1-[2-[2-(trifluoromethyl)phenoxy]acetyl]-1,4-diazepan-5-one?
The IUPAC name of (7S)-7-phenyl-1-[2-[2-(trifluoromethyl)phenoxy]acetyl]-1,4-diazepan-5-one (CID 94130900) is (7S)-7-phenyl-1-[2-[2-(trifluoromethyl)phenoxy]acetyl]-1,4-diazepan-5-one.
What is the SMILES notation for (7S)-7-phenyl-1-[2-[2-(trifluoromethyl)phenoxy]acetyl]-1,4-diazepan-5-one?
The canonical SMILES for (7S)-7-phenyl-1-[2-[2-(trifluoromethyl)phenoxy]acetyl]-1,4-diazepan-5-one is O=C1C[C@@H](c2ccccc2)N(C(=O)COc2ccccc2C(F)(F)F)CCN1.
What is the InChIKey of (7S)-7-phenyl-1-[2-[2-(trifluoromethyl)phenoxy]acetyl]-1,4-diazepan-5-one?
The InChIKey is ROBBLMDUTRQJML-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19F3N2O3/c21-20(22,23)15-8-4-5-9-17(15)28-13-19(27)25-11-10-24-18(26)12-16(25)14-6-2-1-3-7-14/h1-9,16H,10-13H2,(H,24,26)/t16-/m0/s1.
What are the key properties of (7S)-7-phenyl-1-[2-[2-(trifluoromethyl)phenoxy]acetyl]-1,4-diazepan-5-one?
(7S)-7-phenyl-1-[2-[2-(trifluoromethyl)phenoxy]acetyl]-1,4-diazepan-5-one has a molecular weight of 392.38 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-phenyl-1-[2-[2-(trifluoromethyl)phenoxy]acetyl]-1,4-diazepan-5-one is sourced from PubChem (CID 94130900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).