5-[[2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2H-isoquinolin-1-one

C23H23F3N2O3 — CID 68680349

IUPAC5-[[2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2H-isoquinolin-1-one
SMILESCOc1ccc2c(c1)C(C)(C)CC(O)(C(F)(F)F)C2Nc1cccc2c(=O)[nH]ccc12
InChIInChI=1S/C23H23F3N2O3/c1-21(2)12-22(30,23(24,25)26)19(16-8-7-13(31-3)11-17(16)21)28-18-6-4-5-15-14(18)9-10-27-20(15)29/h4-11,19,28,30H,12H2,1-3H3,(H,27,29)
InChIKeyRXSYGTCMEJKIGY-UHFFFAOYSA-N
MW432.44 g/mol
LogP4.66
Rot. Bonds3

About 5-[[2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2H-isoquinolin-1-one

5-[[2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2H-isoquinolin-1-one (PubChem CID 68680349) has the molecular formula C23H23F3N2O3 and a molecular weight of 432.44 g/mol. Its IUPAC name is 5-[[2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-[[2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2H-isoquinolin-1-one
PubChem CID68680349
Molecular FormulaC23H23F3N2O3
Molecular Weight432.44 g/mol
Exact Mass432.17
IUPAC Name5-[[2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2H-isoquinolin-1-one
SMILESCOc1ccc2c(c1)C(C)(C)CC(O)(C(F)(F)F)C2Nc1cccc2c(=O)[nH]ccc12
InChIInChI=1S/C23H23F3N2O3/c1-21(2)12-22(30,23(24,25)26)19(16-8-7-13(31-3)11-17(16)21)28-18-6-4-5-15-14(18)9-10-27-20(15)29/h4-11,19,28,30H,12H2,1-3H3,(H,27,29)
InChIKeyRXSYGTCMEJKIGY-UHFFFAOYSA-N
XLogP4.66
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2H-isoquinolin-1-one?
The IUPAC name of 5-[[2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2H-isoquinolin-1-one (CID 68680349) is 5-[[2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2H-isoquinolin-1-one.
What is the SMILES notation for 5-[[2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2H-isoquinolin-1-one?
The canonical SMILES for 5-[[2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2H-isoquinolin-1-one is COc1ccc2c(c1)C(C)(C)CC(O)(C(F)(F)F)C2Nc1cccc2c(=O)[nH]ccc12.
What is the InChIKey of 5-[[2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2H-isoquinolin-1-one?
The InChIKey is RXSYGTCMEJKIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O3/c1-21(2)12-22(30,23(24,25)26)19(16-8-7-13(31-3)11-17(16)21)28-18-6-4-5-15-14(18)9-10-27-20(15)29/h4-11,19,28,30H,12H2,1-3H3,(H,27,29).
What are the key properties of 5-[[2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2H-isoquinolin-1-one?
5-[[2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2H-isoquinolin-1-one has a molecular weight of 432.44 g/mol, XLogP of 4.66, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2H-isoquinolin-1-one is sourced from PubChem (CID 68680349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).