7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)-1H-benzo[g]pteridin-3-yl]heptanoic acid

C19H19F3N4O4 — CID 123322611

IUPAC7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)-1H-benzo[g]pteridin-3-yl]heptanoic acid
SMILESCc1cc2nc3c(=O)n(CCCCCCC(=O)O)c(=O)[nH]c3nc2cc1C(F)(F)F
InChIInChI=1S/C19H19F3N4O4/c1-10-8-12-13(9-11(10)19(20,21)22)24-16-15(23-12)17(29)26(18(30)25-16)7-5-3-2-4-6-14(27)28/h8-9H,2-7H2,1H3,(H,27,28)(H,24,25,30)
InChIKeyNIUSXQVBLGFLSR-UHFFFAOYSA-N
MW424.38 g/mol
LogP3.00
Rot. Bonds7

About 7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)-1H-benzo[g]pteridin-3-yl]heptanoic acid

7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)-1H-benzo[g]pteridin-3-yl]heptanoic acid (PubChem CID 123322611) has the molecular formula C19H19F3N4O4 and a molecular weight of 424.38 g/mol. Its IUPAC name is 7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)-1H-benzo[g]pteridin-3-yl]heptanoic acid.

Molecular Properties

Compound Name7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)-1H-benzo[g]pteridin-3-yl]heptanoic acid
PubChem CID123322611
Molecular FormulaC19H19F3N4O4
Molecular Weight424.38 g/mol
Exact Mass424.14
IUPAC Name7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)-1H-benzo[g]pteridin-3-yl]heptanoic acid
SMILESCc1cc2nc3c(=O)n(CCCCCCC(=O)O)c(=O)[nH]c3nc2cc1C(F)(F)F
InChIInChI=1S/C19H19F3N4O4/c1-10-8-12-13(9-11(10)19(20,21)22)24-16-15(23-12)17(29)26(18(30)25-16)7-5-3-2-4-6-14(27)28/h8-9H,2-7H2,1H3,(H,27,28)(H,24,25,30)
InChIKeyNIUSXQVBLGFLSR-UHFFFAOYSA-N
XLogP3.00
TPSA117.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)-1H-benzo[g]pteridin-3-yl]heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)-1H-benzo[g]pteridin-3-yl]heptanoic acid?
The IUPAC name of 7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)-1H-benzo[g]pteridin-3-yl]heptanoic acid (CID 123322611) is 7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)-1H-benzo[g]pteridin-3-yl]heptanoic acid.
What is the SMILES notation for 7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)-1H-benzo[g]pteridin-3-yl]heptanoic acid?
The canonical SMILES for 7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)-1H-benzo[g]pteridin-3-yl]heptanoic acid is Cc1cc2nc3c(=O)n(CCCCCCC(=O)O)c(=O)[nH]c3nc2cc1C(F)(F)F.
What is the InChIKey of 7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)-1H-benzo[g]pteridin-3-yl]heptanoic acid?
The InChIKey is NIUSXQVBLGFLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O4/c1-10-8-12-13(9-11(10)19(20,21)22)24-16-15(23-12)17(29)26(18(30)25-16)7-5-3-2-4-6-14(27)28/h8-9H,2-7H2,1H3,(H,27,28)(H,24,25,30).
What are the key properties of 7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)-1H-benzo[g]pteridin-3-yl]heptanoic acid?
7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)-1H-benzo[g]pteridin-3-yl]heptanoic acid has a molecular weight of 424.38 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[7-methyl-2,4-dioxo-8-(trifluoromethyl)-1H-benzo[g]pteridin-3-yl]heptanoic acid is sourced from PubChem (CID 123322611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).