(2S)-2-(3-methoxyphenyl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one

C17H15F3N2O2 — CID 25351324

IUPAC(2S)-2-(3-methoxyphenyl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one
SMILESCOc1cccc([C@H]2Nc3ccccc3C(=O)N2CC(F)(F)F)c1
InChIInChI=1S/C17H15F3N2O2/c1-24-12-6-4-5-11(9-12)15-21-14-8-3-2-7-13(14)16(23)22(15)10-17(18,19)20/h2-9,15,21H,10H2,1H3/t15-/m0/s1
InChIKeyVWTVOJGSZBVURU-HNNXBMFYSA-N
MW336.31 g/mol
LogP3.82
Rot. Bonds3

About (2S)-2-(3-methoxyphenyl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one

(2S)-2-(3-methoxyphenyl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one (PubChem CID 25351324) has the molecular formula C17H15F3N2O2 and a molecular weight of 336.31 g/mol. Its IUPAC name is (2S)-2-(3-methoxyphenyl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-2-(3-methoxyphenyl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one
PubChem CID25351324
Molecular FormulaC17H15F3N2O2
Molecular Weight336.31 g/mol
Exact Mass336.11
IUPAC Name(2S)-2-(3-methoxyphenyl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one
SMILESCOc1cccc([C@H]2Nc3ccccc3C(=O)N2CC(F)(F)F)c1
InChIInChI=1S/C17H15F3N2O2/c1-24-12-6-4-5-11(9-12)15-21-14-8-3-2-7-13(14)16(23)22(15)10-17(18,19)20/h2-9,15,21H,10H2,1H3/t15-/m0/s1
InChIKeyVWTVOJGSZBVURU-HNNXBMFYSA-N
XLogP3.82
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methoxyphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 51172490
3-benzyl-2-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 563542
2-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one
CID 46613504
3-ethyl-2-[3-(2-methoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one
CID 54777988
3-(4-tert-butylphenyl)-2-(3-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 176687475
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one
CID 25347176
(2R)-3-benzyl-2-(3,5-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9006820
3-ethyl-2-(3-prop-2-enoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54779893
2-(3-butoxyphenyl)-3-ethyl-1,2-dihydroquinazolin-4-one
CID 54778071
3-benzyl-2-(3-ethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54779605
2-(5-methylthiophen-2-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one
CID 17461328
3-(2-methoxyethyl)-2-[3-(2-methylpropoxy)phenyl]-1,2-dihydroquinazolin-4-one
CID 54779195

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methoxyphenyl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-2-(3-methoxyphenyl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one (CID 25351324) is (2S)-2-(3-methoxyphenyl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-2-(3-methoxyphenyl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-2-(3-methoxyphenyl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one is COc1cccc([C@H]2Nc3ccccc3C(=O)N2CC(F)(F)F)c1.
What is the InChIKey of (2S)-2-(3-methoxyphenyl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is VWTVOJGSZBVURU-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H15F3N2O2/c1-24-12-6-4-5-11(9-12)15-21-14-8-3-2-7-13(14)16(23)22(15)10-17(18,19)20/h2-9,15,21H,10H2,1H3/t15-/m0/s1.
What are the key properties of (2S)-2-(3-methoxyphenyl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one?
(2S)-2-(3-methoxyphenyl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 336.31 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methoxyphenyl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 25351324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).