2-(4-fluorophenyl)-6,6-dimethyl-N-(3-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide

C25H23FN2O3 — CID 53101717

IUPAC2-(4-fluorophenyl)-6,6-dimethyl-N-(3-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
SMILESCc1cccc(NC(=O)c2c3c(cn(-c4ccc(F)cc4)c2=O)C(=O)CC(C)(C)C3)c1
InChIInChI=1S/C25H23FN2O3/c1-15-5-4-6-17(11-15)27-23(30)22-19-12-25(2,3)13-21(29)20(19)14-28(24(22)31)18-9-7-16(26)8-10-18/h4-11,14H,12-13H2,1-3H3,(H,27,30)
InChIKeyDJDAIPINEOWJHV-UHFFFAOYSA-N
MW418.47 g/mol
LogP4.69
Rot. Bonds3

About 2-(4-fluorophenyl)-6,6-dimethyl-N-(3-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide

2-(4-fluorophenyl)-6,6-dimethyl-N-(3-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide (PubChem CID 53101717) has the molecular formula C25H23FN2O3 and a molecular weight of 418.47 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-6,6-dimethyl-N-(3-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-6,6-dimethyl-N-(3-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
PubChem CID53101717
Molecular FormulaC25H23FN2O3
Molecular Weight418.47 g/mol
Exact Mass418.17
IUPAC Name2-(4-fluorophenyl)-6,6-dimethyl-N-(3-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
SMILESCc1cccc(NC(=O)c2c3c(cn(-c4ccc(F)cc4)c2=O)C(=O)CC(C)(C)C3)c1
InChIInChI=1S/C25H23FN2O3/c1-15-5-4-6-17(11-15)27-23(30)22-19-12-25(2,3)13-21(29)20(19)14-28(24(22)31)18-9-7-16(26)8-10-18/h4-11,14H,12-13H2,1-3H3,(H,27,30)
InChIKeyDJDAIPINEOWJHV-UHFFFAOYSA-N
XLogP4.69
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-fluorophenyl)-6,6-dimethyl-N-(3-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide with MolForge

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Related Compounds

N-(3-cyanophenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
CID 53101785
N-(2-chlorophenyl)-2-(4-fluorophenyl)-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
CID 53101694
N-(2-ethoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
CID 53101765
N-(5-chloro-2,4-dimethoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
CID 53101741
N-[2-[benzyl(methyl)amino]ethyl]-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
CID 53101791
N-cyclopentyl-6,6-dimethyl-3,8-dioxo-2-phenyl-5,7-dihydroisoquinoline-4-carboxamide
CID 53101902
1-N-(4-fluorophenyl)-4-N-(3-methylphenyl)benzene-1,4-dicarboxamide
CID 109049357
2-(4-chlorophenyl)-N-[(2-ethoxyphenyl)methyl]-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
CID 53101975
6,6-dimethyl-4-(morpholine-4-carbonyl)-2-phenyl-5,7-dihydroisoquinoline-3,8-dione
CID 53101868
2-amino-5-fluoro-N-(3-methylphenyl)benzamide
CID 43132634
N-(3-fluorophenyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide
CID 22426570
N-[3-[(3-fluorobenzoyl)amino]phenyl]-3-methylbenzamide
CID 46785922

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-6,6-dimethyl-N-(3-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-6,6-dimethyl-N-(3-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide (CID 53101717) is 2-(4-fluorophenyl)-6,6-dimethyl-N-(3-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-6,6-dimethyl-N-(3-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-6,6-dimethyl-N-(3-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide is Cc1cccc(NC(=O)c2c3c(cn(-c4ccc(F)cc4)c2=O)C(=O)CC(C)(C)C3)c1.
What is the InChIKey of 2-(4-fluorophenyl)-6,6-dimethyl-N-(3-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide?
The InChIKey is DJDAIPINEOWJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O3/c1-15-5-4-6-17(11-15)27-23(30)22-19-12-25(2,3)13-21(29)20(19)14-28(24(22)31)18-9-7-16(26)8-10-18/h4-11,14H,12-13H2,1-3H3,(H,27,30).
What are the key properties of 2-(4-fluorophenyl)-6,6-dimethyl-N-(3-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide?
2-(4-fluorophenyl)-6,6-dimethyl-N-(3-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide has a molecular weight of 418.47 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-6,6-dimethyl-N-(3-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 53101717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).