4-[(3S)-2-oxooxolan-3-yl]-1-[3-(trifluoromethyl)phenyl]-1,4-diazepan-5-one

C16H17F3N2O3 — CID 66783577

IUPAC4-[(3S)-2-oxooxolan-3-yl]-1-[3-(trifluoromethyl)phenyl]-1,4-diazepan-5-one
SMILESO=C1OCC[C@@H]1N1CCN(c2cccc(C(F)(F)F)c2)CCC1=O
InChIInChI=1S/C16H17F3N2O3/c17-16(18,19)11-2-1-3-12(10-11)20-6-4-14(22)21(8-7-20)13-5-9-24-15(13)23/h1-3,10,13H,4-9H2/t13-/m0/s1
InChIKeyQNVBRDBFUUGMBZ-ZDUSSCGKSA-N
MW342.32 g/mol
LogP2.06
Rot. Bonds2

About 4-[(3S)-2-oxooxolan-3-yl]-1-[3-(trifluoromethyl)phenyl]-1,4-diazepan-5-one

4-[(3S)-2-oxooxolan-3-yl]-1-[3-(trifluoromethyl)phenyl]-1,4-diazepan-5-one (PubChem CID 66783577) has the molecular formula C16H17F3N2O3 and a molecular weight of 342.32 g/mol. Its IUPAC name is 4-[(3S)-2-oxooxolan-3-yl]-1-[3-(trifluoromethyl)phenyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(3S)-2-oxooxolan-3-yl]-1-[3-(trifluoromethyl)phenyl]-1,4-diazepan-5-one
PubChem CID66783577
Molecular FormulaC16H17F3N2O3
Molecular Weight342.32 g/mol
Exact Mass342.12
IUPAC Name4-[(3S)-2-oxooxolan-3-yl]-1-[3-(trifluoromethyl)phenyl]-1,4-diazepan-5-one
SMILESO=C1OCC[C@@H]1N1CCN(c2cccc(C(F)(F)F)c2)CCC1=O
InChIInChI=1S/C16H17F3N2O3/c17-16(18,19)11-2-1-3-12(10-11)20-6-4-14(22)21(8-7-20)13-5-9-24-15(13)23/h1-3,10,13H,4-9H2/t13-/m0/s1
InChIKeyQNVBRDBFUUGMBZ-ZDUSSCGKSA-N
XLogP2.06
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]oxolan-2-one
CID 91811552
3-[7-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]propanal
CID 86638388
[(2R)-oxolan-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1222722
1-(1-methylpiperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 784417
5-phenyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-diazinane-2,4,6-trione
CID 18408816
1-[3-(trifluoromethyl)phenyl]piperidine;hydrobromide
CID 171925021
2-amino-2-(oxan-4-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone;dihydrochloride
CID 120796843
4-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]morpholine
CID 122282517
1-(4-bromophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 169336754
(3S)-1-(1,3-benzodioxol-5-yl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 41270678
1-propan-2-yl-5-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 4296377
2,3-dimethyl-1-[3-(trifluoromethyl)phenyl]piperidin-4-one
CID 79396754

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-2-oxooxolan-3-yl]-1-[3-(trifluoromethyl)phenyl]-1,4-diazepan-5-one?
The IUPAC name of 4-[(3S)-2-oxooxolan-3-yl]-1-[3-(trifluoromethyl)phenyl]-1,4-diazepan-5-one (CID 66783577) is 4-[(3S)-2-oxooxolan-3-yl]-1-[3-(trifluoromethyl)phenyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(3S)-2-oxooxolan-3-yl]-1-[3-(trifluoromethyl)phenyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-[(3S)-2-oxooxolan-3-yl]-1-[3-(trifluoromethyl)phenyl]-1,4-diazepan-5-one is O=C1OCC[C@@H]1N1CCN(c2cccc(C(F)(F)F)c2)CCC1=O.
What is the InChIKey of 4-[(3S)-2-oxooxolan-3-yl]-1-[3-(trifluoromethyl)phenyl]-1,4-diazepan-5-one?
The InChIKey is QNVBRDBFUUGMBZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17F3N2O3/c17-16(18,19)11-2-1-3-12(10-11)20-6-4-14(22)21(8-7-20)13-5-9-24-15(13)23/h1-3,10,13H,4-9H2/t13-/m0/s1.
What are the key properties of 4-[(3S)-2-oxooxolan-3-yl]-1-[3-(trifluoromethyl)phenyl]-1,4-diazepan-5-one?
4-[(3S)-2-oxooxolan-3-yl]-1-[3-(trifluoromethyl)phenyl]-1,4-diazepan-5-one has a molecular weight of 342.32 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-2-oxooxolan-3-yl]-1-[3-(trifluoromethyl)phenyl]-1,4-diazepan-5-one is sourced from PubChem (CID 66783577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).