4-[2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-3-yl]-N-(2-methoxyethyl)isoquinoline-6-carboxamide

C22H17F3N4O4 — CID 166085876

IUPAC4-[2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-3-yl]-N-(2-methoxyethyl)isoquinoline-6-carboxamide
SMILESCOCCNC(=O)c1ccc2cncc(-n3c(=O)[nH]c4ccc(C(F)(F)F)cc4c3=O)c2c1
InChIInChI=1S/C22H17F3N4O4/c1-33-7-6-27-19(30)12-2-3-13-10-26-11-18(15(13)8-12)29-20(31)16-9-14(22(23,24)25)4-5-17(16)28-21(29)32/h2-5,8-11H,6-7H2,1H3,(H,27,30)(H,28,32)
InChIKeyZVCPIZYILIJBEH-UHFFFAOYSA-N
MW458.40 g/mol
LogP2.62
Rot. Bonds5

About 4-[2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-3-yl]-N-(2-methoxyethyl)isoquinoline-6-carboxamide

4-[2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-3-yl]-N-(2-methoxyethyl)isoquinoline-6-carboxamide (PubChem CID 166085876) has the molecular formula C22H17F3N4O4 and a molecular weight of 458.40 g/mol. Its IUPAC name is 4-[2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-3-yl]-N-(2-methoxyethyl)isoquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-3-yl]-N-(2-methoxyethyl)isoquinoline-6-carboxamide
PubChem CID166085876
Molecular FormulaC22H17F3N4O4
Molecular Weight458.40 g/mol
Exact Mass458.12
IUPAC Name4-[2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-3-yl]-N-(2-methoxyethyl)isoquinoline-6-carboxamide
SMILESCOCCNC(=O)c1ccc2cncc(-n3c(=O)[nH]c4ccc(C(F)(F)F)cc4c3=O)c2c1
InChIInChI=1S/C22H17F3N4O4/c1-33-7-6-27-19(30)12-2-3-13-10-26-11-18(15(13)8-12)29-20(31)16-9-14(22(23,24)25)4-5-17(16)28-21(29)32/h2-5,8-11H,6-7H2,1H3,(H,27,30)(H,28,32)
InChIKeyZVCPIZYILIJBEH-UHFFFAOYSA-N
XLogP2.62
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(1,1-difluoroethyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
CID 166085752
N-(2-methoxyethyl)-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide
CID 17412668
N-(2-methoxyethyl)-3-(trifluoromethyl)benzamide
CID 17217262
3-pyridin-3-yl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 117261306
N-(2-methoxyethyl)-4-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)benzamide
CID 126479051
6-(difluoromethyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
CID 166085950
3-N-(3-methoxypropyl)-5-N-[4-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide
CID 109103680
N-(3-methoxypropyl)-5-[4-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 109228132
N-(2-methoxyethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
CID 24531729
3-(3-tert-butyl-2-oxo-1H-imidazo[4,5-b]pyridin-6-yl)-N-(2-methoxyethyl)-4-methylbenzamide
CID 70801495
N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide
CID 6472271
N-(2-methoxyethyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 154762971

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-3-yl]-N-(2-methoxyethyl)isoquinoline-6-carboxamide?
The IUPAC name of 4-[2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-3-yl]-N-(2-methoxyethyl)isoquinoline-6-carboxamide (CID 166085876) is 4-[2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-3-yl]-N-(2-methoxyethyl)isoquinoline-6-carboxamide.
What is the SMILES notation for 4-[2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-3-yl]-N-(2-methoxyethyl)isoquinoline-6-carboxamide?
The canonical SMILES for 4-[2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-3-yl]-N-(2-methoxyethyl)isoquinoline-6-carboxamide is COCCNC(=O)c1ccc2cncc(-n3c(=O)[nH]c4ccc(C(F)(F)F)cc4c3=O)c2c1.
What is the InChIKey of 4-[2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-3-yl]-N-(2-methoxyethyl)isoquinoline-6-carboxamide?
The InChIKey is ZVCPIZYILIJBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O4/c1-33-7-6-27-19(30)12-2-3-13-10-26-11-18(15(13)8-12)29-20(31)16-9-14(22(23,24)25)4-5-17(16)28-21(29)32/h2-5,8-11H,6-7H2,1H3,(H,27,30)(H,28,32).
What are the key properties of 4-[2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-3-yl]-N-(2-methoxyethyl)isoquinoline-6-carboxamide?
4-[2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-3-yl]-N-(2-methoxyethyl)isoquinoline-6-carboxamide has a molecular weight of 458.40 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-3-yl]-N-(2-methoxyethyl)isoquinoline-6-carboxamide is sourced from PubChem (CID 166085876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).