10-[2-[(3-fluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione

C21H20FN5O2 — CID 50907638

IUPAC10-[2-[(3-fluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCNCc3cccc(F)c3)c2cc1C
InChIInChI=1S/C21H20FN5O2/c1-12-8-16-17(9-13(12)2)27(19-18(24-16)20(28)26-21(29)25-19)7-6-23-11-14-4-3-5-15(22)10-14/h3-5,8-10,23H,6-7,11H2,1-2H3,(H,26,28,29)
InChIKeyWYPZFCHXAJAIMX-UHFFFAOYSA-N
MW393.42 g/mol
LogP2.13
Rot. Bonds5

About 10-[2-[(3-fluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione

10-[2-[(3-fluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione (PubChem CID 50907638) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is 10-[2-[(3-fluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione.

Molecular Properties

Compound Name10-[2-[(3-fluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
PubChem CID50907638
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC Name10-[2-[(3-fluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCNCc3cccc(F)c3)c2cc1C
InChIInChI=1S/C21H20FN5O2/c1-12-8-16-17(9-13(12)2)27(19-18(24-16)20(28)26-21(29)25-19)7-6-23-11-14-4-3-5-15(22)10-14/h3-5,8-10,23H,6-7,11H2,1-2H3,(H,26,28,29)
InChIKeyWYPZFCHXAJAIMX-UHFFFAOYSA-N
XLogP2.13
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.13
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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Frequently Asked Questions

What is the IUPAC name of 10-[2-[(3-fluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
The IUPAC name of 10-[2-[(3-fluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione (CID 50907638) is 10-[2-[(3-fluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione.
What is the SMILES notation for 10-[2-[(3-fluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
The canonical SMILES for 10-[2-[(3-fluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCNCc3cccc(F)c3)c2cc1C.
What is the InChIKey of 10-[2-[(3-fluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
The InChIKey is WYPZFCHXAJAIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2/c1-12-8-16-17(9-13(12)2)27(19-18(24-16)20(28)26-21(29)25-19)7-6-23-11-14-4-3-5-15(22)10-14/h3-5,8-10,23H,6-7,11H2,1-2H3,(H,26,28,29).
What are the key properties of 10-[2-[(3-fluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
10-[2-[(3-fluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione has a molecular weight of 393.42 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-[(3-fluorophenyl)methylamino]ethyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione is sourced from PubChem (CID 50907638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).