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

C24H20ClFN2O3 — CID 53101694

IUPACN-(2-chlorophenyl)-2-(4-fluorophenyl)-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
SMILESCC1(C)CC(=O)c2cn(-c3ccc(F)cc3)c(=O)c(C(=O)Nc3ccccc3Cl)c2C1
InChIInChI=1S/C24H20ClFN2O3/c1-24(2)11-16-17(20(29)12-24)13-28(15-9-7-14(26)8-10-15)23(31)21(16)22(30)27-19-6-4-3-5-18(19)25/h3-10,13H,11-12H2,1-2H3,(H,27,30)
InChIKeyUQBMTGNUVKRFDB-UHFFFAOYSA-N
MW438.89 g/mol
LogP5.04
Rot. Bonds3

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

N-(2-chlorophenyl)-2-(4-fluorophenyl)-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide (PubChem CID 53101694) has the molecular formula C24H20ClFN2O3 and a molecular weight of 438.89 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-(4-fluorophenyl)-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-(4-fluorophenyl)-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
PubChem CID53101694
Molecular FormulaC24H20ClFN2O3
Molecular Weight438.89 g/mol
Exact Mass438.11
IUPAC NameN-(2-chlorophenyl)-2-(4-fluorophenyl)-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
SMILESCC1(C)CC(=O)c2cn(-c3ccc(F)cc3)c(=O)c(C(=O)Nc3ccccc3Cl)c2C1
InChIInChI=1S/C24H20ClFN2O3/c1-24(2)11-16-17(20(29)12-24)13-28(15-9-7-14(26)8-10-15)23(31)21(16)22(30)27-19-6-4-3-5-18(19)25/h3-10,13H,11-12H2,1-2H3,(H,27,30)
InChIKeyUQBMTGNUVKRFDB-UHFFFAOYSA-N
XLogP5.04
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.89
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-fluorophenyl)-2-(4-fluorophenyl)-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
CID 53101625
2-(4-fluorophenyl)-6,6-dimethyl-N-(3-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
CID 53101717
N-(5-chloro-2,4-dimethoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
CID 53101741
2-(4-fluorophenyl)-N-(3-methoxypropyl)-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
CID 53101644
N-(3-chlorophenyl)-2-(4-fluorophenyl)-N,6,6-trimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
CID 53101660
N-cyclopentyl-6,6-dimethyl-3,8-dioxo-2-phenyl-5,7-dihydroisoquinoline-4-carboxamide
CID 53101902
2-(4-chlorophenyl)-N-[(2-ethoxyphenyl)methyl]-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
CID 53101975
4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroisoquinoline-3,8-dione
CID 53101762
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
CID 53101742
6,6-dimethyl-4-(morpholine-4-carbonyl)-2-phenyl-5,7-dihydroisoquinoline-3,8-dione
CID 53101868
2-(4-fluorophenyl)-3,8-dioxo-6,7-dihydro-5H-isoquinoline-4-carboxylic acid
CID 50742384
N-(2-chlorophenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 16590366

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-(4-fluorophenyl)-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-(2-chlorophenyl)-2-(4-fluorophenyl)-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide (CID 53101694) is N-(2-chlorophenyl)-2-(4-fluorophenyl)-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-(4-fluorophenyl)-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(2-chlorophenyl)-2-(4-fluorophenyl)-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide is CC1(C)CC(=O)c2cn(-c3ccc(F)cc3)c(=O)c(C(=O)Nc3ccccc3Cl)c2C1.
What is the InChIKey of N-(2-chlorophenyl)-2-(4-fluorophenyl)-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide?
The InChIKey is UQBMTGNUVKRFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN2O3/c1-24(2)11-16-17(20(29)12-24)13-28(15-9-7-14(26)8-10-15)23(31)21(16)22(30)27-19-6-4-3-5-18(19)25/h3-10,13H,11-12H2,1-2H3,(H,27,30).
What are the key properties of N-(2-chlorophenyl)-2-(4-fluorophenyl)-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide?
N-(2-chlorophenyl)-2-(4-fluorophenyl)-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide has a molecular weight of 438.89 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-(4-fluorophenyl)-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 53101694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).