2-[[3-isoquinolin-4-yl-2,4-dioxo-6-(trifluoromethyl)quinazolin-1-yl]methyl]prop-2-enoic acid

C22H14F3N3O4 — CID 166085820

IUPAC2-[[3-isoquinolin-4-yl-2,4-dioxo-6-(trifluoromethyl)quinazolin-1-yl]methyl]prop-2-enoic acid
SMILESC=C(Cn1c(=O)n(-c2cncc3ccccc23)c(=O)c2cc(C(F)(F)F)ccc21)C(=O)O
InChIInChI=1S/C22H14F3N3O4/c1-12(20(30)31)11-27-17-7-6-14(22(23,24)25)8-16(17)19(29)28(21(27)32)18-10-26-9-13-4-2-3-5-15(13)18/h2-10H,1,11H2,(H,30,31)
InChIKeyRDXOZVGQMJDEGH-UHFFFAOYSA-N
MW441.37 g/mol
LogP3.36
Rot. Bonds4

About 2-[[3-isoquinolin-4-yl-2,4-dioxo-6-(trifluoromethyl)quinazolin-1-yl]methyl]prop-2-enoic acid

2-[[3-isoquinolin-4-yl-2,4-dioxo-6-(trifluoromethyl)quinazolin-1-yl]methyl]prop-2-enoic acid (PubChem CID 166085820) has the molecular formula C22H14F3N3O4 and a molecular weight of 441.37 g/mol. Its IUPAC name is 2-[[3-isoquinolin-4-yl-2,4-dioxo-6-(trifluoromethyl)quinazolin-1-yl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[3-isoquinolin-4-yl-2,4-dioxo-6-(trifluoromethyl)quinazolin-1-yl]methyl]prop-2-enoic acid
PubChem CID166085820
Molecular FormulaC22H14F3N3O4
Molecular Weight441.37 g/mol
Exact Mass441.09
IUPAC Name2-[[3-isoquinolin-4-yl-2,4-dioxo-6-(trifluoromethyl)quinazolin-1-yl]methyl]prop-2-enoic acid
SMILESC=C(Cn1c(=O)n(-c2cncc3ccccc23)c(=O)c2cc(C(F)(F)F)ccc21)C(=O)O
InChIInChI=1S/C22H14F3N3O4/c1-12(20(30)31)11-27-17-7-6-14(22(23,24)25)8-16(17)19(29)28(21(27)32)18-10-26-9-13-4-2-3-5-15(13)18/h2-10H,1,11H2,(H,30,31)
InChIKeyRDXOZVGQMJDEGH-UHFFFAOYSA-N
XLogP3.36
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[3-isoquinolin-4-yl-2,4-dioxo-6-(trifluoromethyl)quinazolin-1-yl]methyl]prop-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[[3-isoquinolin-4-yl-2,4-dioxo-6-(trifluoromethyl)quinazolin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 166085770
6-(1,1-difluoroethyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
CID 166085752
2-isoquinolin-4-yl-7-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one
CID 56942889
2-isoquinolin-4-yl-4,4-dimethyl-7-(trifluoromethyl)isoquinoline-1,3-dione
CID 166085788
6-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-3-isoquinolin-4-yl-1-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 170772534
4-[2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-3-yl]-N-(2-methoxyethyl)isoquinoline-6-carboxamide
CID 166085876
3-isoquinolin-4-yl-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxoimidazolidine-4-carbonitrile
CID 166486711
2-[3-iodo-5-(trifluoromethyl)indazol-1-yl]acetic acid
CID 71223421
4-[1-cyclopropyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline
CID 121458645
3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]-2,2-dimethylpropanenitrile
CID 170773590
(Z,2E)-2-[2-[2-[3-(trifluoromethyl)phenyl]benzo[e]indol-3-yl]ethylidene]pent-3-enoic acid
CID 143214516
2-[12-(carboxymethyl)-2-(trifluoromethyl)tetracen-5-yl]acetic acid
CID 19009340

Frequently Asked Questions

What is the IUPAC name of 2-[[3-isoquinolin-4-yl-2,4-dioxo-6-(trifluoromethyl)quinazolin-1-yl]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[3-isoquinolin-4-yl-2,4-dioxo-6-(trifluoromethyl)quinazolin-1-yl]methyl]prop-2-enoic acid (CID 166085820) is 2-[[3-isoquinolin-4-yl-2,4-dioxo-6-(trifluoromethyl)quinazolin-1-yl]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[3-isoquinolin-4-yl-2,4-dioxo-6-(trifluoromethyl)quinazolin-1-yl]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[3-isoquinolin-4-yl-2,4-dioxo-6-(trifluoromethyl)quinazolin-1-yl]methyl]prop-2-enoic acid is C=C(Cn1c(=O)n(-c2cncc3ccccc23)c(=O)c2cc(C(F)(F)F)ccc21)C(=O)O.
What is the InChIKey of 2-[[3-isoquinolin-4-yl-2,4-dioxo-6-(trifluoromethyl)quinazolin-1-yl]methyl]prop-2-enoic acid?
The InChIKey is RDXOZVGQMJDEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N3O4/c1-12(20(30)31)11-27-17-7-6-14(22(23,24)25)8-16(17)19(29)28(21(27)32)18-10-26-9-13-4-2-3-5-15(13)18/h2-10H,1,11H2,(H,30,31).
What are the key properties of 2-[[3-isoquinolin-4-yl-2,4-dioxo-6-(trifluoromethyl)quinazolin-1-yl]methyl]prop-2-enoic acid?
2-[[3-isoquinolin-4-yl-2,4-dioxo-6-(trifluoromethyl)quinazolin-1-yl]methyl]prop-2-enoic acid has a molecular weight of 441.37 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-isoquinolin-4-yl-2,4-dioxo-6-(trifluoromethyl)quinazolin-1-yl]methyl]prop-2-enoic acid is sourced from PubChem (CID 166085820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).