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

C22H20F3N5O2 — CID 50907639

IUPAC7,8-dimethyl-10-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]benzo[g]pteridine-2,4-dione
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCNCc3ccc(C(F)(F)F)cc3)c2cc1C
InChIInChI=1S/C22H20F3N5O2/c1-12-9-16-17(10-13(12)2)30(19-18(27-16)20(31)29-21(32)28-19)8-7-26-11-14-3-5-15(6-4-14)22(23,24)25/h3-6,9-10,26H,7-8,11H2,1-2H3,(H,29,31,32)
InChIKeyHVTRAOUJFOKUQY-UHFFFAOYSA-N
MW443.43 g/mol
LogP3.01
Rot. Bonds5

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

7,8-dimethyl-10-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]benzo[g]pteridine-2,4-dione (PubChem CID 50907639) has the molecular formula C22H20F3N5O2 and a molecular weight of 443.43 g/mol. Its IUPAC name is 7,8-dimethyl-10-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]benzo[g]pteridine-2,4-dione.

Molecular Properties

Compound Name7,8-dimethyl-10-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]benzo[g]pteridine-2,4-dione
PubChem CID50907639
Molecular FormulaC22H20F3N5O2
Molecular Weight443.43 g/mol
Exact Mass443.16
IUPAC Name7,8-dimethyl-10-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]benzo[g]pteridine-2,4-dione
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCNCc3ccc(C(F)(F)F)cc3)c2cc1C
InChIInChI=1S/C22H20F3N5O2/c1-12-9-16-17(10-13(12)2)30(19-18(27-16)20(31)29-21(32)28-19)8-7-26-11-14-3-5-15(6-4-14)22(23,24)25/h3-6,9-10,26H,7-8,11H2,1-2H3,(H,29,31,32)
InChIKeyHVTRAOUJFOKUQY-UHFFFAOYSA-N
XLogP3.01
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 53.01
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'}

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Related Compounds

Lumiflavin
CID 66184
7,8-Dimethyl-10-(2-acetoxyethyl)isoalloxazine
CID 22641
7,8-Dimethyl-10-formylmethylisoalloxazine
CID 73221
10-(3-Trifluoromethyl-phenyl)-10H-benzo[g]pteridine-2,4-dione
CID 15192338
10-(2-Fluorobenzyl)benzo[g]pteridine-2,4(3H,10H)-dione (7g)
CID 91937754
10-(3-Fluorobenzyl)benzo[g]pteridine-2,4(3H,10H)-dione (7h)
CID 91937755
10-Benzylbenzo[g]pteridine-2,4(3H,10H)-dione
CID 344205
3-Methyl-10-(3-trifluoromethyl-phenyl)-10H-benzo[g]pteridine-2,4-dione
CID 14860354
10-(3,5-Bis-trifluoromethyl-phenyl)-10H-benzo[g]pteridine-2,4-dione
CID 15192339
3-Methyllumiflavin
CID 87733
10-(4-Methylbenzyl)benzo[g]pteridine-2,4(3H,10H)-dione (7f)
CID 91937753
10-[3,5-Bis(trifluoromethyl)phenyl]-3-methyl-3,10-dihydrobenzo[g]pteridine-2,4-dione
CID 363243

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-10-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]benzo[g]pteridine-2,4-dione?
The IUPAC name of 7,8-dimethyl-10-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]benzo[g]pteridine-2,4-dione (CID 50907639) is 7,8-dimethyl-10-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]benzo[g]pteridine-2,4-dione.
What is the SMILES notation for 7,8-dimethyl-10-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]benzo[g]pteridine-2,4-dione?
The canonical SMILES for 7,8-dimethyl-10-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]benzo[g]pteridine-2,4-dione is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCNCc3ccc(C(F)(F)F)cc3)c2cc1C.
What is the InChIKey of 7,8-dimethyl-10-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]benzo[g]pteridine-2,4-dione?
The InChIKey is HVTRAOUJFOKUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O2/c1-12-9-16-17(10-13(12)2)30(19-18(27-16)20(31)29-21(32)28-19)8-7-26-11-14-3-5-15(6-4-14)22(23,24)25/h3-6,9-10,26H,7-8,11H2,1-2H3,(H,29,31,32).
What are the key properties of 7,8-dimethyl-10-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]benzo[g]pteridine-2,4-dione?
7,8-dimethyl-10-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]benzo[g]pteridine-2,4-dione has a molecular weight of 443.43 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-10-[2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]benzo[g]pteridine-2,4-dione is sourced from PubChem (CID 50907639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).