7,8-dimethyl-10-[2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]benzo[g]pteridine-2,4-dione

C23H22F3N5O2 — CID 50906171

IUPAC7,8-dimethyl-10-[2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]benzo[g]pteridine-2,4-dione
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCN(C)Cc3ccccc3C(F)(F)F)c2cc1C
InChIInChI=1S/C23H22F3N5O2/c1-13-10-17-18(11-14(13)2)31(20-19(27-17)21(32)29-22(33)28-20)9-8-30(3)12-15-6-4-5-7-16(15)23(24,25)26/h4-7,10-11H,8-9,12H2,1-3H3,(H,29,32,33)
InChIKeyLQWNJSNIPSEUBW-UHFFFAOYSA-N
MW457.46 g/mol
LogP3.35
Rot. Bonds5

About 7,8-dimethyl-10-[2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]benzo[g]pteridine-2,4-dione

7,8-dimethyl-10-[2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]benzo[g]pteridine-2,4-dione (PubChem CID 50906171) has the molecular formula C23H22F3N5O2 and a molecular weight of 457.46 g/mol. Its IUPAC name is 7,8-dimethyl-10-[2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]benzo[g]pteridine-2,4-dione.

Molecular Properties

Compound Name7,8-dimethyl-10-[2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]benzo[g]pteridine-2,4-dione
PubChem CID50906171
Molecular FormulaC23H22F3N5O2
Molecular Weight457.46 g/mol
Exact Mass457.17
IUPAC Name7,8-dimethyl-10-[2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]benzo[g]pteridine-2,4-dione
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCN(C)Cc3ccccc3C(F)(F)F)c2cc1C
InChIInChI=1S/C23H22F3N5O2/c1-13-10-17-18(11-14(13)2)31(20-19(27-17)21(32)29-22(33)28-20)9-8-30(3)12-15-6-4-5-7-16(15)23(24,25)26/h4-7,10-11H,8-9,12H2,1-3H3,(H,29,32,33)
InChIKeyLQWNJSNIPSEUBW-UHFFFAOYSA-N
XLogP3.35
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]benzo[g]pteridine-2,4-dione?
The IUPAC name of 7,8-dimethyl-10-[2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]benzo[g]pteridine-2,4-dione (CID 50906171) is 7,8-dimethyl-10-[2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]benzo[g]pteridine-2,4-dione.
What is the SMILES notation for 7,8-dimethyl-10-[2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]benzo[g]pteridine-2,4-dione?
The canonical SMILES for 7,8-dimethyl-10-[2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]benzo[g]pteridine-2,4-dione is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCN(C)Cc3ccccc3C(F)(F)F)c2cc1C.
What is the InChIKey of 7,8-dimethyl-10-[2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]benzo[g]pteridine-2,4-dione?
The InChIKey is LQWNJSNIPSEUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2/c1-13-10-17-18(11-14(13)2)31(20-19(27-17)21(32)29-22(33)28-20)9-8-30(3)12-15-6-4-5-7-16(15)23(24,25)26/h4-7,10-11H,8-9,12H2,1-3H3,(H,29,32,33).
What are the key properties of 7,8-dimethyl-10-[2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]benzo[g]pteridine-2,4-dione?
7,8-dimethyl-10-[2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]benzo[g]pteridine-2,4-dione has a molecular weight of 457.46 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-10-[2-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl]benzo[g]pteridine-2,4-dione is sourced from PubChem (CID 50906171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).