7,8-dimethyl-10-[3-[4-(trifluoromethyl)phenyl]propyl]benzo[g]pteridine-2,4-dione

C22H19F3N4O2 — CID 88899602

IUPAC7,8-dimethyl-10-[3-[4-(trifluoromethyl)phenyl]propyl]benzo[g]pteridine-2,4-dione
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCCc3ccc(C(F)(F)F)cc3)c2cc1C
InChIInChI=1S/C22H19F3N4O2/c1-12-10-16-17(11-13(12)2)29(19-18(26-16)20(30)28-21(31)27-19)9-3-4-14-5-7-15(8-6-14)22(23,24)25/h5-8,10-11H,3-4,9H2,1-2H3,(H,28,30,31)
InChIKeyNDDYVGJPMXRCKK-UHFFFAOYSA-N
MW428.41 g/mol
LogP3.85
Rot. Bonds4

About 7,8-dimethyl-10-[3-[4-(trifluoromethyl)phenyl]propyl]benzo[g]pteridine-2,4-dione

7,8-dimethyl-10-[3-[4-(trifluoromethyl)phenyl]propyl]benzo[g]pteridine-2,4-dione (PubChem CID 88899602) has the molecular formula C22H19F3N4O2 and a molecular weight of 428.41 g/mol. Its IUPAC name is 7,8-dimethyl-10-[3-[4-(trifluoromethyl)phenyl]propyl]benzo[g]pteridine-2,4-dione.

Molecular Properties

Compound Name7,8-dimethyl-10-[3-[4-(trifluoromethyl)phenyl]propyl]benzo[g]pteridine-2,4-dione
PubChem CID88899602
Molecular FormulaC22H19F3N4O2
Molecular Weight428.41 g/mol
Exact Mass428.15
IUPAC Name7,8-dimethyl-10-[3-[4-(trifluoromethyl)phenyl]propyl]benzo[g]pteridine-2,4-dione
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCCc3ccc(C(F)(F)F)cc3)c2cc1C
InChIInChI=1S/C22H19F3N4O2/c1-12-10-16-17(11-13(12)2)29(19-18(26-16)20(30)28-21(31)27-19)9-3-4-14-5-7-15(8-6-14)22(23,24)25/h5-8,10-11H,3-4,9H2,1-2H3,(H,28,30,31)
InChIKeyNDDYVGJPMXRCKK-UHFFFAOYSA-N
XLogP3.85
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-10-[3-[4-(trifluoromethyl)phenyl]propyl]benzo[g]pteridine-2,4-dione?
The IUPAC name of 7,8-dimethyl-10-[3-[4-(trifluoromethyl)phenyl]propyl]benzo[g]pteridine-2,4-dione (CID 88899602) is 7,8-dimethyl-10-[3-[4-(trifluoromethyl)phenyl]propyl]benzo[g]pteridine-2,4-dione.
What is the SMILES notation for 7,8-dimethyl-10-[3-[4-(trifluoromethyl)phenyl]propyl]benzo[g]pteridine-2,4-dione?
The canonical SMILES for 7,8-dimethyl-10-[3-[4-(trifluoromethyl)phenyl]propyl]benzo[g]pteridine-2,4-dione is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCCc3ccc(C(F)(F)F)cc3)c2cc1C.
What is the InChIKey of 7,8-dimethyl-10-[3-[4-(trifluoromethyl)phenyl]propyl]benzo[g]pteridine-2,4-dione?
The InChIKey is NDDYVGJPMXRCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O2/c1-12-10-16-17(11-13(12)2)29(19-18(26-16)20(30)28-21(31)27-19)9-3-4-14-5-7-15(8-6-14)22(23,24)25/h5-8,10-11H,3-4,9H2,1-2H3,(H,28,30,31).
What are the key properties of 7,8-dimethyl-10-[3-[4-(trifluoromethyl)phenyl]propyl]benzo[g]pteridine-2,4-dione?
7,8-dimethyl-10-[3-[4-(trifluoromethyl)phenyl]propyl]benzo[g]pteridine-2,4-dione has a molecular weight of 428.41 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-10-[3-[4-(trifluoromethyl)phenyl]propyl]benzo[g]pteridine-2,4-dione is sourced from PubChem (CID 88899602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).