7-(1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl)-4-(trifluoromethyl)-1H-quinolin-2-one

C18H11F3N2O4 — CID 91563366

IUPAC7-(1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl)-4-(trifluoromethyl)-1H-quinolin-2-one
SMILESO=c1cc(C(F)(F)F)c2ccc(-n3c(O)c4c(c3O)C3C=CC4O3)cc2[nH]1
InChIInChI=1S/C18H11F3N2O4/c19-18(20,21)9-6-13(24)22-10-5-7(1-2-8(9)10)23-16(25)14-11-3-4-12(27-11)15(14)17(23)26/h1-6,11-12,25-26H,(H,22,24)
InChIKeyKPPZBOMTUDAQDZ-UHFFFAOYSA-N
MW376.29 g/mol
LogP3.43
Rot. Bonds1

About 7-(1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl)-4-(trifluoromethyl)-1H-quinolin-2-one

7-(1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl)-4-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 91563366) has the molecular formula C18H11F3N2O4 and a molecular weight of 376.29 g/mol. Its IUPAC name is 7-(1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl)-4-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name7-(1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl)-4-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID91563366
Molecular FormulaC18H11F3N2O4
Molecular Weight376.29 g/mol
Exact Mass376.07
IUPAC Name7-(1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl)-4-(trifluoromethyl)-1H-quinolin-2-one
SMILESO=c1cc(C(F)(F)F)c2ccc(-n3c(O)c4c(c3O)C3C=CC4O3)cc2[nH]1
InChIInChI=1S/C18H11F3N2O4/c19-18(20,21)9-6-13(24)22-10-5-7(1-2-8(9)10)23-16(25)14-11-3-4-12(27-11)15(14)17(23)26/h1-6,11-12,25-26H,(H,22,24)
InChIKeyKPPZBOMTUDAQDZ-UHFFFAOYSA-N
XLogP3.43
TPSA87.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.29
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl)-4-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 7-(1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl)-4-(trifluoromethyl)-1H-quinolin-2-one (CID 91563366) is 7-(1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl)-4-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 7-(1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl)-4-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 7-(1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl)-4-(trifluoromethyl)-1H-quinolin-2-one is O=c1cc(C(F)(F)F)c2ccc(-n3c(O)c4c(c3O)C3C=CC4O3)cc2[nH]1.
What is the InChIKey of 7-(1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl)-4-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is KPPZBOMTUDAQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2O4/c19-18(20,21)9-6-13(24)22-10-5-7(1-2-8(9)10)23-16(25)14-11-3-4-12(27-11)15(14)17(23)26/h1-6,11-12,25-26H,(H,22,24).
What are the key properties of 7-(1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl)-4-(trifluoromethyl)-1H-quinolin-2-one?
7-(1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl)-4-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 376.29 g/mol, XLogP of 3.43, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl)-4-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 91563366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).