6-methoxy-3-[3-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione

C13H13F3N2O3 — CID 103160225

IUPAC6-methoxy-3-[3-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione
SMILESCOC1CNC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1
InChIInChI=1S/C13H13F3N2O3/c1-21-10-6-11(19)18(12(20)17-7-10)9-4-2-3-8(5-9)13(14,15)16/h2-5,10H,6-7H2,1H3,(H,17,20)
InChIKeyFBGUGCCRHIZSQU-UHFFFAOYSA-N
MW302.25 g/mol
LogP2.17
Rot. Bonds2

About 6-methoxy-3-[3-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione

6-methoxy-3-[3-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione (PubChem CID 103160225) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is 6-methoxy-3-[3-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione.

Molecular Properties

Compound Name6-methoxy-3-[3-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione
PubChem CID103160225
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC Name6-methoxy-3-[3-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione
SMILESCOC1CNC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1
InChIInChI=1S/C13H13F3N2O3/c1-21-10-6-11(19)18(12(20)17-7-10)9-4-2-3-8(5-9)13(14,15)16/h2-5,10H,6-7H2,1H3,(H,17,20)
InChIKeyFBGUGCCRHIZSQU-UHFFFAOYSA-N
XLogP2.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,5-dichlorophenyl)-6-methoxy-1,3-diazepane-2,4-dione
CID 107653893
methyl 5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3H-pyrrole-4-carboxylate
CID 745103
3-(3-fluorophenyl)-6-methyl-1,3-diazepane-2,4-dione
CID 81070455
(3aR,7aR)-5,6-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 695187
methyl 1-[(3R)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]piperidine-4-carboxylate
CID 1084403
6-methyl-3-(3-methylphenyl)-1,3-diazepane-2,4-dione
CID 81070323
(3S)-3-[(4-methylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 774577
3-[(4-methylphenyl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 2850158
4-(2,3-dimethoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione
CID 5294826
6-ethyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione
CID 81068565
(3S)-3-anilino-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 2085450
(3aS,4R,7S,7aS)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 27233869

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-[3-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione?
The IUPAC name of 6-methoxy-3-[3-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione (CID 103160225) is 6-methoxy-3-[3-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione.
What is the SMILES notation for 6-methoxy-3-[3-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione?
The canonical SMILES for 6-methoxy-3-[3-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione is COC1CNC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1.
What is the InChIKey of 6-methoxy-3-[3-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione?
The InChIKey is FBGUGCCRHIZSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3/c1-21-10-6-11(19)18(12(20)17-7-10)9-4-2-3-8(5-9)13(14,15)16/h2-5,10H,6-7H2,1H3,(H,17,20).
What are the key properties of 6-methoxy-3-[3-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione?
6-methoxy-3-[3-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione has a molecular weight of 302.25 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-[3-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione is sourced from PubChem (CID 103160225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).