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

C24H24ClF3N2O2 — CID 71168578

IUPAC5-[[(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
SMILESCC[C@@H]1C[C@](O)(C(F)(F)F)[C@@H](Nc2cccc3c(=O)[nH]ccc23)c2cc(Cl)c(C)c(C)c21
InChIInChI=1S/C24H24ClF3N2O2/c1-4-14-11-23(32,24(26,27)28)21(17-10-18(25)12(2)13(3)20(14)17)30-19-7-5-6-16-15(19)8-9-29-22(16)31/h5-10,14,21,30,32H,4,11H2,1-3H3,(H,29,31)/t14-,21+,23-/m1/s1
InChIKeyWAYULGRXHGRQPJ-ZQQNNKCXSA-N
MW464.92 g/mol
LogP6.14
Rot. Bonds3

About 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

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 (PubChem CID 71168578) has the molecular formula C24H24ClF3N2O2 and a molecular weight of 464.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[(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
PubChem CID71168578
Molecular FormulaC24H24ClF3N2O2
Molecular Weight464.92 g/mol
Exact Mass464.15
IUPAC Name5-[[(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
SMILESCC[C@@H]1C[C@](O)(C(F)(F)F)[C@@H](Nc2cccc3c(=O)[nH]ccc23)c2cc(Cl)c(C)c(C)c21
InChIInChI=1S/C24H24ClF3N2O2/c1-4-14-11-23(32,24(26,27)28)21(17-10-18(25)12(2)13(3)20(14)17)30-19-7-5-6-16-15(19)8-9-29-22(16)31/h5-10,14,21,30,32H,4,11H2,1-3H3,(H,29,31)/t14-,21+,23-/m1/s1
InChIKeyWAYULGRXHGRQPJ-ZQQNNKCXSA-N
XLogP6.14
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.92
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

(5S,6R,8R)-8-ethyl-1,6-dihydroxy-5-[(1-oxo-2H-isoquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-2-carbonitrile
CID 58973184
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-[[(1R,2S,4R)-6-chloro-4-ethyl-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]isochromen-1-one
CID 66969440
5-[[(1S,2S,4R)-7-chloro-4-ethyl-2,5-dihydroxy-6-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-8-fluoro-1H-quinolin-2-one
CID 66969669
(5S,6R,8R)-3-chloro-8-ethyl-2-methyl-5-[(2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
CID 58973244
3-chloro-8-ethyl-2-methyl-5-[(2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
CID 66968823
5-[[(2R,4R)-7-chloro-4-ethyl-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one
CID 143538093
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
5-[[2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2H-isoquinolin-1-one
CID 68680349
5-[[2-hydroxy-7-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2H-isoquinolin-1-one
CID 68680726
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-[[(1S,2R,4S)-4,6-diethyl-7-fluoro-2,5-dihydroxy-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one
CID 58973200

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H]1C[C@](O)(C(F)(F)F)[C@@H](Nc2cccc3c(=O)[nH]ccc23)c2cc(Cl)c(C)c(C)c21.
What is the InChIKey of 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?
The InChIKey is WAYULGRXHGRQPJ-ZQQNNKCXSA-N. The full InChI is InChI=1S/C24H24ClF3N2O2/c1-4-14-11-23(32,24(26,27)28)21(17-10-18(25)12(2)13(3)20(14)17)30-19-7-5-6-16-15(19)8-9-29-22(16)31/h5-10,14,21,30,32H,4,11H2,1-3H3,(H,29,31)/t14-,21+,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 464.92 g/mol, XLogP of 6.14, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71168578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).