5-[4-(2-hydroxypropoxy)-3-(trifluoromethyl)phenyl]-7-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one

C16H17F3N2O3 — CID 155044356

IUPAC5-[4-(2-hydroxypropoxy)-3-(trifluoromethyl)phenyl]-7-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
SMILESCC(O)COc1ccc(C2=NNC(=O)C3C(C)C23)cc1C(F)(F)F
InChIInChI=1S/C16H17F3N2O3/c1-7(22)6-24-11-4-3-9(5-10(11)16(17,18)19)14-12-8(2)13(12)15(23)21-20-14/h3-5,7-8,12-13,22H,6H2,1-2H3,(H,21,23)
InChIKeyMCOYVCRXGZKSLR-UHFFFAOYSA-N
MW342.32 g/mol
LogP2.18
Rot. Bonds4

About 5-[4-(2-hydroxypropoxy)-3-(trifluoromethyl)phenyl]-7-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one

5-[4-(2-hydroxypropoxy)-3-(trifluoromethyl)phenyl]-7-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one (PubChem CID 155044356) has the molecular formula C16H17F3N2O3 and a molecular weight of 342.32 g/mol. Its IUPAC name is 5-[4-(2-hydroxypropoxy)-3-(trifluoromethyl)phenyl]-7-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one.

Molecular Properties

Compound Name5-[4-(2-hydroxypropoxy)-3-(trifluoromethyl)phenyl]-7-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
PubChem CID155044356
Molecular FormulaC16H17F3N2O3
Molecular Weight342.32 g/mol
Exact Mass342.12
IUPAC Name5-[4-(2-hydroxypropoxy)-3-(trifluoromethyl)phenyl]-7-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
SMILESCC(O)COc1ccc(C2=NNC(=O)C3C(C)C23)cc1C(F)(F)F
InChIInChI=1S/C16H17F3N2O3/c1-7(22)6-24-11-4-3-9(5-10(11)16(17,18)19)14-12-8(2)13(12)15(23)21-20-14/h3-5,7-8,12-13,22H,6H2,1-2H3,(H,21,23)
InChIKeyMCOYVCRXGZKSLR-UHFFFAOYSA-N
XLogP2.18
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[4-(2-hydroxypropoxy)-3-(trifluoromethyl)phenyl]-7-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one with MolForge

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

Launch Full Analysis

Related Compounds

(5S)-6-[4-(3,3-dimethylbutoxy)-3-(trifluoromethyl)phenyl]-5-methyl-4,5-dihydro-2H-1,2,4-triazin-3-one
CID 154663984
(6S)-5-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 154663829
(5S)-5-methyl-6-[4-[[(2S)-oxolan-2-yl]methoxy]-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one
CID 154664010
1-[4-[(cyclopropylamino)methyl]-2-(trifluoromethyl)phenoxy]propan-2-ol
CID 63319679
5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
CID 155044230
1-[4-[(2-methoxyethylamino)methyl]-2-(trifluoromethyl)phenoxy]propan-2-ol
CID 63320117
N-methyl-N-[[5-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine
CID 157186184
3-methoxy-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 171678971
2-[4-(2-hydroxypropylamino)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
CID 155026024
4-(2-hydroxybutoxy)-3-(trifluoromethyl)benzoic acid
CID 63320571
(5S)-5-methyl-6-[4-pyridin-4-yl-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one
CID 154663990
2-(difluoromethyl)-4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyridine
CID 123296876

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-hydroxypropoxy)-3-(trifluoromethyl)phenyl]-7-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
The IUPAC name of 5-[4-(2-hydroxypropoxy)-3-(trifluoromethyl)phenyl]-7-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one (CID 155044356) is 5-[4-(2-hydroxypropoxy)-3-(trifluoromethyl)phenyl]-7-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one.
What is the SMILES notation for 5-[4-(2-hydroxypropoxy)-3-(trifluoromethyl)phenyl]-7-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
The canonical SMILES for 5-[4-(2-hydroxypropoxy)-3-(trifluoromethyl)phenyl]-7-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one is CC(O)COc1ccc(C2=NNC(=O)C3C(C)C23)cc1C(F)(F)F.
What is the InChIKey of 5-[4-(2-hydroxypropoxy)-3-(trifluoromethyl)phenyl]-7-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
The InChIKey is MCOYVCRXGZKSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O3/c1-7(22)6-24-11-4-3-9(5-10(11)16(17,18)19)14-12-8(2)13(12)15(23)21-20-14/h3-5,7-8,12-13,22H,6H2,1-2H3,(H,21,23).
What are the key properties of 5-[4-(2-hydroxypropoxy)-3-(trifluoromethyl)phenyl]-7-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one?
5-[4-(2-hydroxypropoxy)-3-(trifluoromethyl)phenyl]-7-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one has a molecular weight of 342.32 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-hydroxypropoxy)-3-(trifluoromethyl)phenyl]-7-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one is sourced from PubChem (CID 155044356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).