5-[[6-chloro-2-hydroxy-5-methoxy-4,4,7-trimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2H-isoquinolin-1-one

C24H24ClF3N2O3 — CID 66657326

IUPAC5-[[6-chloro-2-hydroxy-5-methoxy-4,4,7-trimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2H-isoquinolin-1-one
SMILESCOc1c(Cl)c(C)cc2c1C(C)(C)CC(O)(C(F)(F)F)C2Nc1cccc2c(=O)[nH]ccc12
InChIInChI=1S/C24H24ClF3N2O3/c1-12-10-15-17(19(33-4)18(12)25)22(2,3)11-23(32,24(26,27)28)20(15)30-16-7-5-6-14-13(16)8-9-29-21(14)31/h5-10,20,30,32H,11H2,1-4H3,(H,29,31)
InChIKeyRDXJSGKSIYEKCH-UHFFFAOYSA-N
MW480.91 g/mol
LogP5.63
Rot. Bonds3

About 5-[[6-chloro-2-hydroxy-5-methoxy-4,4,7-trimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2H-isoquinolin-1-one

5-[[6-chloro-2-hydroxy-5-methoxy-4,4,7-trimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2H-isoquinolin-1-one (PubChem CID 66657326) has the molecular formula C24H24ClF3N2O3 and a molecular weight of 480.91 g/mol. Its IUPAC name is 5-[[6-chloro-2-hydroxy-5-methoxy-4,4,7-trimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-[[6-chloro-2-hydroxy-5-methoxy-4,4,7-trimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2H-isoquinolin-1-one
PubChem CID66657326
Molecular FormulaC24H24ClF3N2O3
Molecular Weight480.91 g/mol
Exact Mass480.14
IUPAC Name5-[[6-chloro-2-hydroxy-5-methoxy-4,4,7-trimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2H-isoquinolin-1-one
SMILESCOc1c(Cl)c(C)cc2c1C(C)(C)CC(O)(C(F)(F)F)C2Nc1cccc2c(=O)[nH]ccc12
InChIInChI=1S/C24H24ClF3N2O3/c1-12-10-15-17(19(33-4)18(12)25)22(2,3)11-23(32,24(26,27)28)20(15)30-16-7-5-6-14-13(16)8-9-29-21(14)31/h5-10,20,30,32H,11H2,1-4H3,(H,29,31)
InChIKeyRDXJSGKSIYEKCH-UHFFFAOYSA-N
XLogP5.63
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.91
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-[[6-chloro-2-hydroxy-5-methoxy-4,4,7-trimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2H-isoquinolin-1-one with MolForge

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Related Compounds

5-[[2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2H-isoquinolin-1-one
CID 68680349
1,6-dihydroxy-3,8,8-trimethyl-5-[(1-oxo-2H-isoquinolin-5-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile
CID 87092831
5-[[2-hydroxy-7-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2H-isoquinolin-1-one
CID 68680726
5-[[6-chloro-2,5-dihydroxy-4,4,7-trimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-1H-quinolin-2-one
CID 87092819
5-[[6-fluoro-2,5-dihydroxy-4,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-2H-isoquinolin-1-one
CID 68564533
5-[[(1S,2R,4R)-7-chloro-4-ethyl-2-hydroxy-5,6-dimethyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-2H-isoquinolin-1-one
CID 71168578
3-chloro-2-fluoro-5-[(5-hydroxynaphthalen-1-yl)amino]-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
CID 87093045
5-[[6-chloro-2-hydroxy-5-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-8-fluoro-1H-quinolin-2-one
CID 68681707
5-[[7-chloro-2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-1H-quinolin-2-one
CID 86600755
5-[[6-chloro-2-hydroxy-5-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-1-(4-methoxyphenyl)quinolin-2-one
CID 69015445
5-[[7-chloro-6-fluoro-2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-1H-quinolin-2-one
CID 87093104
1,6-dihydroxy-3,8,8-trimethyl-5-[(2-methyl-1-oxophthalazin-5-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile
CID 87498536

Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-2-hydroxy-5-methoxy-4,4,7-trimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2H-isoquinolin-1-one?
The IUPAC name of 5-[[6-chloro-2-hydroxy-5-methoxy-4,4,7-trimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2H-isoquinolin-1-one (CID 66657326) is 5-[[6-chloro-2-hydroxy-5-methoxy-4,4,7-trimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2H-isoquinolin-1-one.
What is the SMILES notation for 5-[[6-chloro-2-hydroxy-5-methoxy-4,4,7-trimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2H-isoquinolin-1-one?
The canonical SMILES for 5-[[6-chloro-2-hydroxy-5-methoxy-4,4,7-trimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2H-isoquinolin-1-one is COc1c(Cl)c(C)cc2c1C(C)(C)CC(O)(C(F)(F)F)C2Nc1cccc2c(=O)[nH]ccc12.
What is the InChIKey of 5-[[6-chloro-2-hydroxy-5-methoxy-4,4,7-trimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2H-isoquinolin-1-one?
The InChIKey is RDXJSGKSIYEKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N2O3/c1-12-10-15-17(19(33-4)18(12)25)22(2,3)11-23(32,24(26,27)28)20(15)30-16-7-5-6-14-13(16)8-9-29-21(14)31/h5-10,20,30,32H,11H2,1-4H3,(H,29,31).
What are the key properties of 5-[[6-chloro-2-hydroxy-5-methoxy-4,4,7-trimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2H-isoquinolin-1-one?
5-[[6-chloro-2-hydroxy-5-methoxy-4,4,7-trimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2H-isoquinolin-1-one has a molecular weight of 480.91 g/mol, XLogP of 5.63, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-chloro-2-hydroxy-5-methoxy-4,4,7-trimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2H-isoquinolin-1-one is sourced from PubChem (CID 66657326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).