10-[2-[(2-fluorophenyl)methylamino]ethyl]-7,8-dimethyl-1,8,9,9a-tetrahydrobenzo[g]pteridin-2-one

C21H24FN5O — CID 123148385

IUPAC10-[2-[(2-fluorophenyl)methylamino]ethyl]-7,8-dimethyl-1,8,9,9a-tetrahydrobenzo[g]pteridin-2-one
SMILESCC1=CC2=Nc3cnc(=O)[nH]c3N(CCNCc3ccccc3F)C2CC1C
InChIInChI=1S/C21H24FN5O/c1-13-9-17-19(10-14(13)2)27(20-18(25-17)12-24-21(28)26-20)8-7-23-11-15-5-3-4-6-16(15)22/h3-6,9,12,14,19,23H,7-8,10-11H2,1-2H3,(H,24,26,28)
InChIKeyWGHLICKIHWAWRK-UHFFFAOYSA-N
MW381.46 g/mol
LogP2.95
Rot. Bonds5

About 10-[2-[(2-fluorophenyl)methylamino]ethyl]-7,8-dimethyl-1,8,9,9a-tetrahydrobenzo[g]pteridin-2-one

10-[2-[(2-fluorophenyl)methylamino]ethyl]-7,8-dimethyl-1,8,9,9a-tetrahydrobenzo[g]pteridin-2-one (PubChem CID 123148385) has the molecular formula C21H24FN5O and a molecular weight of 381.46 g/mol. Its IUPAC name is 10-[2-[(2-fluorophenyl)methylamino]ethyl]-7,8-dimethyl-1,8,9,9a-tetrahydrobenzo[g]pteridin-2-one.

Molecular Properties

Compound Name10-[2-[(2-fluorophenyl)methylamino]ethyl]-7,8-dimethyl-1,8,9,9a-tetrahydrobenzo[g]pteridin-2-one
PubChem CID123148385
Molecular FormulaC21H24FN5O
Molecular Weight381.46 g/mol
Exact Mass381.20
IUPAC Name10-[2-[(2-fluorophenyl)methylamino]ethyl]-7,8-dimethyl-1,8,9,9a-tetrahydrobenzo[g]pteridin-2-one
SMILESCC1=CC2=Nc3cnc(=O)[nH]c3N(CCNCc3ccccc3F)C2CC1C
InChIInChI=1S/C21H24FN5O/c1-13-9-17-19(10-14(13)2)27(20-18(25-17)12-24-21(28)26-20)8-7-23-11-15-5-3-4-6-16(15)22/h3-6,9,12,14,19,23H,7-8,10-11H2,1-2H3,(H,24,26,28)
InChIKeyWGHLICKIHWAWRK-UHFFFAOYSA-N
XLogP2.95
TPSA73.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[2-[(2-fluorophenyl)methylamino]ethyl]-7,8-dimethyl-1,8,9,9a-tetrahydrobenzo[g]pteridin-2-one?
The IUPAC name of 10-[2-[(2-fluorophenyl)methylamino]ethyl]-7,8-dimethyl-1,8,9,9a-tetrahydrobenzo[g]pteridin-2-one (CID 123148385) is 10-[2-[(2-fluorophenyl)methylamino]ethyl]-7,8-dimethyl-1,8,9,9a-tetrahydrobenzo[g]pteridin-2-one.
What is the SMILES notation for 10-[2-[(2-fluorophenyl)methylamino]ethyl]-7,8-dimethyl-1,8,9,9a-tetrahydrobenzo[g]pteridin-2-one?
The canonical SMILES for 10-[2-[(2-fluorophenyl)methylamino]ethyl]-7,8-dimethyl-1,8,9,9a-tetrahydrobenzo[g]pteridin-2-one is CC1=CC2=Nc3cnc(=O)[nH]c3N(CCNCc3ccccc3F)C2CC1C.
What is the InChIKey of 10-[2-[(2-fluorophenyl)methylamino]ethyl]-7,8-dimethyl-1,8,9,9a-tetrahydrobenzo[g]pteridin-2-one?
The InChIKey is WGHLICKIHWAWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O/c1-13-9-17-19(10-14(13)2)27(20-18(25-17)12-24-21(28)26-20)8-7-23-11-15-5-3-4-6-16(15)22/h3-6,9,12,14,19,23H,7-8,10-11H2,1-2H3,(H,24,26,28).
What are the key properties of 10-[2-[(2-fluorophenyl)methylamino]ethyl]-7,8-dimethyl-1,8,9,9a-tetrahydrobenzo[g]pteridin-2-one?
10-[2-[(2-fluorophenyl)methylamino]ethyl]-7,8-dimethyl-1,8,9,9a-tetrahydrobenzo[g]pteridin-2-one has a molecular weight of 381.46 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-[(2-fluorophenyl)methylamino]ethyl]-7,8-dimethyl-1,8,9,9a-tetrahydrobenzo[g]pteridin-2-one is sourced from PubChem (CID 123148385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).