(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one

C18H15F3N2O3 — CID 25347176

IUPAC(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2N[C@H](c2ccc3c(c2)OCCO3)N1CC(F)(F)F
InChIInChI=1S/C18H15F3N2O3/c19-18(20,21)10-23-16(22-13-4-2-1-3-12(13)17(23)24)11-5-6-14-15(9-11)26-8-7-25-14/h1-6,9,16,22H,7-8,10H2/t16-/m0/s1
InChIKeyUUCYCNPKSKLULD-INIZCTEOSA-N
MW364.32 g/mol
LogP3.59
Rot. Bonds2

About (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one

(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one (PubChem CID 25347176) has the molecular formula C18H15F3N2O3 and a molecular weight of 364.32 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one
PubChem CID25347176
Molecular FormulaC18H15F3N2O3
Molecular Weight364.32 g/mol
Exact Mass364.10
IUPAC Name(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2N[C@H](c2ccc3c(c2)OCCO3)N1CC(F)(F)F
InChIInChI=1S/C18H15F3N2O3/c19-18(20,21)10-23-16(22-13-4-2-1-3-12(13)17(23)24)11-5-6-14-15(9-11)26-8-7-25-14/h1-6,9,16,22H,7-8,10H2/t16-/m0/s1
InChIKeyUUCYCNPKSKLULD-INIZCTEOSA-N
XLogP3.59
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-phenylethyl)-1,2-dihydroquinazolin-4-one
CID 7777989
(2S)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one
CID 25387959
(2S)-2-(3-methoxyphenyl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one
CID 25351324
2-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one
CID 46613504
(2S)-2-(6-bromo-2H-chromen-3-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one
CID 97016739
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9328285
2-(5-methylthiophen-2-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one
CID 17461328
(2R)-2,3-bis(1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one
CID 26435725
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one
CID 17421173
methyl 4-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,2-dihydroquinazolin-3-yl]butanoate
CID 122179904
3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)-1,2-dihydroquinazolin-4-one
CID 55355501
(2S)-2-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)-1,2-dihydroquinazolin-4-one
CID 987243

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one (CID 25347176) is (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one is O=C1c2ccccc2N[C@H](c2ccc3c(c2)OCCO3)N1CC(F)(F)F.
What is the InChIKey of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is UUCYCNPKSKLULD-INIZCTEOSA-N. The full InChI is InChI=1S/C18H15F3N2O3/c19-18(20,21)10-23-16(22-13-4-2-1-3-12(13)17(23)24)11-5-6-14-15(9-11)26-8-7-25-14/h1-6,9,16,22H,7-8,10H2/t16-/m0/s1.
What are the key properties of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one?
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 364.32 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 25347176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).