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

C23H16F3N3O4 — CID 166085770

IUPAC1-[[3-isoquinolin-4-yl-2,4-dioxo-6-(trifluoromethyl)quinazolin-1-yl]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(Cn2c(=O)n(-c3cncc4ccccc34)c(=O)c3cc(C(F)(F)F)ccc32)CC1
InChIInChI=1S/C23H16F3N3O4/c24-23(25,26)14-5-6-17-16(9-14)19(30)29(18-11-27-10-13-3-1-2-4-15(13)18)21(33)28(17)12-22(7-8-22)20(31)32/h1-6,9-11H,7-8,12H2,(H,31,32)
InChIKeyHQHQZWYSCVXEDS-UHFFFAOYSA-N
MW455.39 g/mol
LogP3.58
Rot. Bonds4

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

1-[[3-isoquinolin-4-yl-2,4-dioxo-6-(trifluoromethyl)quinazolin-1-yl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 166085770) has the molecular formula C23H16F3N3O4 and a molecular weight of 455.39 g/mol. Its IUPAC name is 1-[[3-isoquinolin-4-yl-2,4-dioxo-6-(trifluoromethyl)quinazolin-1-yl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-isoquinolin-4-yl-2,4-dioxo-6-(trifluoromethyl)quinazolin-1-yl]methyl]cyclopropane-1-carboxylic acid
PubChem CID166085770
Molecular FormulaC23H16F3N3O4
Molecular Weight455.39 g/mol
Exact Mass455.11
IUPAC Name1-[[3-isoquinolin-4-yl-2,4-dioxo-6-(trifluoromethyl)quinazolin-1-yl]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(Cn2c(=O)n(-c3cncc4ccccc34)c(=O)c3cc(C(F)(F)F)ccc32)CC1
InChIInChI=1S/C23H16F3N3O4/c24-23(25,26)14-5-6-17-16(9-14)19(30)29(18-11-27-10-13-3-1-2-4-15(13)18)21(33)28(17)12-22(7-8-22)20(31)32/h1-6,9-11H,7-8,12H2,(H,31,32)
InChIKeyHQHQZWYSCVXEDS-UHFFFAOYSA-N
XLogP3.58
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[3-isoquinolin-4-yl-2,4-dioxo-6-(trifluoromethyl)quinazolin-1-yl]methyl]prop-2-enoic acid
CID 166085820
6-(1,1-difluoroethyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
CID 166085752
1-[(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]cyclopropane-1-carboxylic acid
CID 54554001
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
4-[2,4-dioxo-6-(trifluoromethyl)-1H-quinazolin-3-yl]-N-(2-methoxyethyl)isoquinoline-6-carboxamide
CID 166085876
4-[1-cyclopropyl-5-(trifluoromethyl)benzimidazol-2-yl]isoquinoline
CID 121458645
9-[5-[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-cyclopenta-1,3-dien-1-yl-3-pyridinyl]-3,6-bis(trifluoromethyl)carbazole
CID 142452358
1-[[4-(trifluoromethyl)anilino]methyl]cyclopropane-1-carboxylic acid
CID 115450323
3-isoquinolin-4-yl-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxoimidazolidine-4-carbonitrile
CID 166486711
6-(difluoromethyl)-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
CID 166085950
1-benzyl-7-(isoquinolin-4-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylic acid
CID 166171581

Frequently Asked Questions

What is the IUPAC name of 1-[[3-isoquinolin-4-yl-2,4-dioxo-6-(trifluoromethyl)quinazolin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[3-isoquinolin-4-yl-2,4-dioxo-6-(trifluoromethyl)quinazolin-1-yl]methyl]cyclopropane-1-carboxylic acid (CID 166085770) is 1-[[3-isoquinolin-4-yl-2,4-dioxo-6-(trifluoromethyl)quinazolin-1-yl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-isoquinolin-4-yl-2,4-dioxo-6-(trifluoromethyl)quinazolin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[3-isoquinolin-4-yl-2,4-dioxo-6-(trifluoromethyl)quinazolin-1-yl]methyl]cyclopropane-1-carboxylic acid is O=C(O)C1(Cn2c(=O)n(-c3cncc4ccccc34)c(=O)c3cc(C(F)(F)F)ccc32)CC1.
What is the InChIKey of 1-[[3-isoquinolin-4-yl-2,4-dioxo-6-(trifluoromethyl)quinazolin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is HQHQZWYSCVXEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3O4/c24-23(25,26)14-5-6-17-16(9-14)19(30)29(18-11-27-10-13-3-1-2-4-15(13)18)21(33)28(17)12-22(7-8-22)20(31)32/h1-6,9-11H,7-8,12H2,(H,31,32).
What are the key properties of 1-[[3-isoquinolin-4-yl-2,4-dioxo-6-(trifluoromethyl)quinazolin-1-yl]methyl]cyclopropane-1-carboxylic acid?
1-[[3-isoquinolin-4-yl-2,4-dioxo-6-(trifluoromethyl)quinazolin-1-yl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 455.39 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-isoquinolin-4-yl-2,4-dioxo-6-(trifluoromethyl)quinazolin-1-yl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 166085770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).