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

C22H25FN2O4 — CID 53101644

IUPAC2-(4-fluorophenyl)-N-(3-methoxypropyl)-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
SMILESCOCCCNC(=O)c1c2c(cn(-c3ccc(F)cc3)c1=O)C(=O)CC(C)(C)C2
InChIInChI=1S/C22H25FN2O4/c1-22(2)11-16-17(18(26)12-22)13-25(15-7-5-14(23)6-8-15)21(28)19(16)20(27)24-9-4-10-29-3/h5-8,13H,4,9-12H2,1-3H3,(H,24,27)
InChIKeyRTLVAWQOXUEFAO-UHFFFAOYSA-N
MW400.45 g/mol
LogP2.90
Rot. Bonds6

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

2-(4-fluorophenyl)-N-(3-methoxypropyl)-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide (PubChem CID 53101644) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-(3-methoxypropyl)-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-(3-methoxypropyl)-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
PubChem CID53101644
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name2-(4-fluorophenyl)-N-(3-methoxypropyl)-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
SMILESCOCCCNC(=O)c1c2c(cn(-c3ccc(F)cc3)c1=O)C(=O)CC(C)(C)C2
InChIInChI=1S/C22H25FN2O4/c1-22(2)11-16-17(18(26)12-22)13-25(15-7-5-14(23)6-8-15)21(28)19(16)20(27)24-9-4-10-29-3/h5-8,13H,4,9-12H2,1-3H3,(H,24,27)
InChIKeyRTLVAWQOXUEFAO-UHFFFAOYSA-N
XLogP2.90
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
N-(2-chlorophenyl)-2-(4-fluorophenyl)-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
CID 53101694
4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,6-dimethyl-2-(4-methylphenyl)-5,7-dihydroisoquinoline-3,8-dione
CID 53101762
N-cyclopentyl-6,6-dimethyl-3,8-dioxo-2-phenyl-5,7-dihydroisoquinoline-4-carboxamide
CID 53101902
N-(5-chloro-2,4-dimethoxyphenyl)-6,6-dimethyl-2-(4-methylphenyl)-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide
CID 53101741
N-(3-methoxypropyl)-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide
CID 66495461
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
1-(4-fluorophenyl)-N-(3-methoxypropyl)imidazole-4-carboxamide
CID 100816395
6,6-dimethyl-4-(morpholine-4-carbonyl)-2-phenyl-5,7-dihydroisoquinoline-3,8-dione
CID 53101868
4-N-[2-(4-fluorophenyl)ethyl]-1-N-(3-methoxypropyl)benzene-1,4-dicarboxamide
CID 109045277
2-(4-fluorophenyl)-3,8-dioxo-6,7-dihydro-5H-isoquinoline-4-carboxylic acid
CID 50742384
4-(4-fluorophenyl)-N-(3-methoxypropyl)-4-oxobutanamide
CID 110297981

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-(3-methoxypropyl)-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-(3-methoxypropyl)-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide (CID 53101644) is 2-(4-fluorophenyl)-N-(3-methoxypropyl)-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-(3-methoxypropyl)-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-(3-methoxypropyl)-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide is COCCCNC(=O)c1c2c(cn(-c3ccc(F)cc3)c1=O)C(=O)CC(C)(C)C2.
What is the InChIKey of 2-(4-fluorophenyl)-N-(3-methoxypropyl)-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide?
The InChIKey is RTLVAWQOXUEFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-22(2)11-16-17(18(26)12-22)13-25(15-7-5-14(23)6-8-15)21(28)19(16)20(27)24-9-4-10-29-3/h5-8,13H,4,9-12H2,1-3H3,(H,24,27).
What are the key properties of 2-(4-fluorophenyl)-N-(3-methoxypropyl)-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide?
2-(4-fluorophenyl)-N-(3-methoxypropyl)-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide has a molecular weight of 400.45 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-(3-methoxypropyl)-6,6-dimethyl-3,8-dioxo-5,7-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 53101644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).