5-[[2-(fluoromethyl)-2-hydroxy-4,4,5-trimethyl-1,3-dihydronaphthalen-1-yl]amino]-1-(4-fluorophenyl)quinolin-2-one

C29H28F2N2O2 — CID 71001479

IUPAC5-[[2-(fluoromethyl)-2-hydroxy-4,4,5-trimethyl-1,3-dihydronaphthalen-1-yl]amino]-1-(4-fluorophenyl)quinolin-2-one
SMILESCc1cccc2c1C(C)(C)CC(O)(CF)C2Nc1cccc2c1ccc(=O)n2-c1ccc(F)cc1
InChIInChI=1S/C29H28F2N2O2/c1-18-6-4-7-22-26(18)28(2,3)16-29(35,17-30)27(22)32-23-8-5-9-24-21(23)14-15-25(34)33(24)20-12-10-19(31)11-13-20/h4-15,27,32,35H,16-17H2,1-3H3
InChIKeyYIQNDKAAQQAMRJ-UHFFFAOYSA-N
MW474.55 g/mol
LogP5.97
Rot. Bonds4

About 5-[[2-(fluoromethyl)-2-hydroxy-4,4,5-trimethyl-1,3-dihydronaphthalen-1-yl]amino]-1-(4-fluorophenyl)quinolin-2-one

5-[[2-(fluoromethyl)-2-hydroxy-4,4,5-trimethyl-1,3-dihydronaphthalen-1-yl]amino]-1-(4-fluorophenyl)quinolin-2-one (PubChem CID 71001479) has the molecular formula C29H28F2N2O2 and a molecular weight of 474.55 g/mol. Its IUPAC name is 5-[[2-(fluoromethyl)-2-hydroxy-4,4,5-trimethyl-1,3-dihydronaphthalen-1-yl]amino]-1-(4-fluorophenyl)quinolin-2-one.

Molecular Properties

Compound Name5-[[2-(fluoromethyl)-2-hydroxy-4,4,5-trimethyl-1,3-dihydronaphthalen-1-yl]amino]-1-(4-fluorophenyl)quinolin-2-one
PubChem CID71001479
Molecular FormulaC29H28F2N2O2
Molecular Weight474.55 g/mol
Exact Mass474.21
IUPAC Name5-[[2-(fluoromethyl)-2-hydroxy-4,4,5-trimethyl-1,3-dihydronaphthalen-1-yl]amino]-1-(4-fluorophenyl)quinolin-2-one
SMILESCc1cccc2c1C(C)(C)CC(O)(CF)C2Nc1cccc2c1ccc(=O)n2-c1ccc(F)cc1
InChIInChI=1S/C29H28F2N2O2/c1-18-6-4-7-22-26(18)28(2,3)16-29(35,17-30)27(22)32-23-8-5-9-24-21(23)14-15-25(34)33(24)20-12-10-19(31)11-13-20/h4-15,27,32,35H,16-17H2,1-3H3
InChIKeyYIQNDKAAQQAMRJ-UHFFFAOYSA-N
XLogP5.97
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.55
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(fluoromethyl)-2-hydroxy-4,4,5-trimethyl-1,3-dihydronaphthalen-1-yl]amino]-1-(4-fluorophenyl)quinolin-2-one?
The IUPAC name of 5-[[2-(fluoromethyl)-2-hydroxy-4,4,5-trimethyl-1,3-dihydronaphthalen-1-yl]amino]-1-(4-fluorophenyl)quinolin-2-one (CID 71001479) is 5-[[2-(fluoromethyl)-2-hydroxy-4,4,5-trimethyl-1,3-dihydronaphthalen-1-yl]amino]-1-(4-fluorophenyl)quinolin-2-one.
What is the SMILES notation for 5-[[2-(fluoromethyl)-2-hydroxy-4,4,5-trimethyl-1,3-dihydronaphthalen-1-yl]amino]-1-(4-fluorophenyl)quinolin-2-one?
The canonical SMILES for 5-[[2-(fluoromethyl)-2-hydroxy-4,4,5-trimethyl-1,3-dihydronaphthalen-1-yl]amino]-1-(4-fluorophenyl)quinolin-2-one is Cc1cccc2c1C(C)(C)CC(O)(CF)C2Nc1cccc2c1ccc(=O)n2-c1ccc(F)cc1.
What is the InChIKey of 5-[[2-(fluoromethyl)-2-hydroxy-4,4,5-trimethyl-1,3-dihydronaphthalen-1-yl]amino]-1-(4-fluorophenyl)quinolin-2-one?
The InChIKey is YIQNDKAAQQAMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N2O2/c1-18-6-4-7-22-26(18)28(2,3)16-29(35,17-30)27(22)32-23-8-5-9-24-21(23)14-15-25(34)33(24)20-12-10-19(31)11-13-20/h4-15,27,32,35H,16-17H2,1-3H3.
What are the key properties of 5-[[2-(fluoromethyl)-2-hydroxy-4,4,5-trimethyl-1,3-dihydronaphthalen-1-yl]amino]-1-(4-fluorophenyl)quinolin-2-one?
5-[[2-(fluoromethyl)-2-hydroxy-4,4,5-trimethyl-1,3-dihydronaphthalen-1-yl]amino]-1-(4-fluorophenyl)quinolin-2-one has a molecular weight of 474.55 g/mol, XLogP of 5.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(fluoromethyl)-2-hydroxy-4,4,5-trimethyl-1,3-dihydronaphthalen-1-yl]amino]-1-(4-fluorophenyl)quinolin-2-one is sourced from PubChem (CID 71001479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).