7-hydroxy-4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]chromen-2-one

C20H16F3NO3 — CID 139014900

IUPAC7-hydroxy-4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]chromen-2-one
SMILESO=c1cc(CN2CCc3c(cccc3C(F)(F)F)C2)c2ccc(O)cc2o1
InChIInChI=1S/C20H16F3NO3/c21-20(22,23)17-3-1-2-12-10-24(7-6-15(12)17)11-13-8-19(26)27-18-9-14(25)4-5-16(13)18/h1-5,8-9,25H,6-7,10-11H2
InChIKeyALXNNVBHUSXHGU-UHFFFAOYSA-N
MW375.35 g/mol
LogP4.08
Rot. Bonds2

About 7-hydroxy-4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]chromen-2-one

7-hydroxy-4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]chromen-2-one (PubChem CID 139014900) has the molecular formula C20H16F3NO3 and a molecular weight of 375.35 g/mol. Its IUPAC name is 7-hydroxy-4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]chromen-2-one
PubChem CID139014900
Molecular FormulaC20H16F3NO3
Molecular Weight375.35 g/mol
Exact Mass375.11
IUPAC Name7-hydroxy-4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]chromen-2-one
SMILESO=c1cc(CN2CCc3c(cccc3C(F)(F)F)C2)c2ccc(O)cc2o1
InChIInChI=1S/C20H16F3NO3/c21-20(22,23)17-3-1-2-12-10-24(7-6-15(12)17)11-13-8-19(26)27-18-9-14(25)4-5-16(13)18/h1-5,8-9,25H,6-7,10-11H2
InChIKeyALXNNVBHUSXHGU-UHFFFAOYSA-N
XLogP4.08
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]chromen-2-one?
The IUPAC name of 7-hydroxy-4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]chromen-2-one (CID 139014900) is 7-hydroxy-4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]chromen-2-one.
What is the SMILES notation for 7-hydroxy-4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]chromen-2-one?
The canonical SMILES for 7-hydroxy-4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]chromen-2-one is O=c1cc(CN2CCc3c(cccc3C(F)(F)F)C2)c2ccc(O)cc2o1.
What is the InChIKey of 7-hydroxy-4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]chromen-2-one?
The InChIKey is ALXNNVBHUSXHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO3/c21-20(22,23)17-3-1-2-12-10-24(7-6-15(12)17)11-13-8-19(26)27-18-9-14(25)4-5-16(13)18/h1-5,8-9,25H,6-7,10-11H2.
What are the key properties of 7-hydroxy-4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]chromen-2-one?
7-hydroxy-4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]chromen-2-one has a molecular weight of 375.35 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]chromen-2-one is sourced from PubChem (CID 139014900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).