5-[[6-fluoro-2,5-dihydroxy-4,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-2H-isoquinolin-1-one

C22H20F4N2O3 — CID 68564533

IUPAC5-[[6-fluoro-2,5-dihydroxy-4,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-2H-isoquinolin-1-one
SMILESCc1cc2c(c(O)c1F)C(C)CC(O)(C(F)(F)F)C2Nc1cccc2c(=O)[nH]ccc12
InChIInChI=1S/C22H20F4N2O3/c1-10-8-14-16(18(29)17(10)23)11(2)9-21(31,22(24,25)26)19(14)28-15-5-3-4-13-12(15)6-7-27-20(13)30/h3-8,11,19,28-29,31H,9H2,1-2H3,(H,27,30)
InChIKeyFSIKOOQSCQNUKQ-UHFFFAOYSA-N
MW436.41 g/mol
LogP4.64
Rot. Bonds2

About 5-[[6-fluoro-2,5-dihydroxy-4,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-2H-isoquinolin-1-one

5-[[6-fluoro-2,5-dihydroxy-4,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-2H-isoquinolin-1-one (PubChem CID 68564533) has the molecular formula C22H20F4N2O3 and a molecular weight of 436.41 g/mol. Its IUPAC name is 5-[[6-fluoro-2,5-dihydroxy-4,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-[[6-fluoro-2,5-dihydroxy-4,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-2H-isoquinolin-1-one
PubChem CID68564533
Molecular FormulaC22H20F4N2O3
Molecular Weight436.41 g/mol
Exact Mass436.14
IUPAC Name5-[[6-fluoro-2,5-dihydroxy-4,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-2H-isoquinolin-1-one
SMILESCc1cc2c(c(O)c1F)C(C)CC(O)(C(F)(F)F)C2Nc1cccc2c(=O)[nH]ccc12
InChIInChI=1S/C22H20F4N2O3/c1-10-8-14-16(18(29)17(10)23)11(2)9-21(31,22(24,25)26)19(14)28-15-5-3-4-13-12(15)6-7-27-20(13)30/h3-8,11,19,28-29,31H,9H2,1-2H3,(H,27,30)
InChIKeyFSIKOOQSCQNUKQ-UHFFFAOYSA-N
XLogP4.64
TPSA85.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 5-[[6-fluoro-2,5-dihydroxy-4,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-2H-isoquinolin-1-one with MolForge

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Related Compounds

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
1,6-dihydroxy-3,8,8-trimethyl-5-[(1-oxo-2H-isoquinolin-5-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile
CID 87092831
(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-chloro-2-hydroxy-5-methoxy-4,4,7-trimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2H-isoquinolin-1-one
CID 66657326
5-[[(2S,4R)-6-chloro-2,5-dihydroxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]isochromen-1-one
CID 68771874
(5S,8R)-3-chloro-2-fluoro-8-methyl-5-[(2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
CID 58973211
5-[[2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2H-isoquinolin-1-one
CID 68680349
5-[[(1R,2S,4S)-6-chloro-2,5-dihydroxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one
CID 66969350
5-[[(1R,2S,4R)-6-chloro-2,5-dihydroxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one
CID 66969076
5-[[(2R)-6-chloro-2,5-dihydroxy-4-methyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one
CID 143538016
5-[[2-hydroxy-7-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2H-isoquinolin-1-one
CID 68680726
(5S,6R,8R)-2-fluoro-8-methyl-5-[(2-methylquinazolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
CID 24781883

Frequently Asked Questions

What is the IUPAC name of 5-[[6-fluoro-2,5-dihydroxy-4,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-2H-isoquinolin-1-one?
The IUPAC name of 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) is 5-[[6-fluoro-2,5-dihydroxy-4,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-2H-isoquinolin-1-one.
What is the SMILES notation for 5-[[6-fluoro-2,5-dihydroxy-4,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-2H-isoquinolin-1-one?
The canonical SMILES for 5-[[6-fluoro-2,5-dihydroxy-4,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-2H-isoquinolin-1-one is Cc1cc2c(c(O)c1F)C(C)CC(O)(C(F)(F)F)C2Nc1cccc2c(=O)[nH]ccc12.
What is the InChIKey of 5-[[6-fluoro-2,5-dihydroxy-4,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-2H-isoquinolin-1-one?
The InChIKey is FSIKOOQSCQNUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N2O3/c1-10-8-14-16(18(29)17(10)23)11(2)9-21(31,22(24,25)26)19(14)28-15-5-3-4-13-12(15)6-7-27-20(13)30/h3-8,11,19,28-29,31H,9H2,1-2H3,(H,27,30).
What are the key properties of 5-[[6-fluoro-2,5-dihydroxy-4,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-2H-isoquinolin-1-one?
5-[[6-fluoro-2,5-dihydroxy-4,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-2H-isoquinolin-1-one has a molecular weight of 436.41 g/mol, XLogP of 4.64, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-fluoro-2,5-dihydroxy-4,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-2H-isoquinolin-1-one is sourced from PubChem (CID 68564533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).