10-[3-(3-fluoro-5-methylphenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione

C22H21FN4O2 — CID 88899989

IUPAC10-[3-(3-fluoro-5-methylphenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
SMILESCc1cc(F)cc(CCCn2c3nc(=O)[nH]c(=O)c-3nc3cc(C)c(C)cc32)c1
InChIInChI=1S/C22H21FN4O2/c1-12-7-15(11-16(23)8-12)5-4-6-27-18-10-14(3)13(2)9-17(18)24-19-20(27)25-22(29)26-21(19)28/h7-11H,4-6H2,1-3H3,(H,26,28,29)
InChIKeyNHQVGKKXEGLGEZ-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.28
Rot. Bonds4

About 10-[3-(3-fluoro-5-methylphenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione

10-[3-(3-fluoro-5-methylphenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione (PubChem CID 88899989) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 10-[3-(3-fluoro-5-methylphenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione.

Molecular Properties

Compound Name10-[3-(3-fluoro-5-methylphenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
PubChem CID88899989
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name10-[3-(3-fluoro-5-methylphenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
SMILESCc1cc(F)cc(CCCn2c3nc(=O)[nH]c(=O)c-3nc3cc(C)c(C)cc32)c1
InChIInChI=1S/C22H21FN4O2/c1-12-7-15(11-16(23)8-12)5-4-6-27-18-10-14(3)13(2)9-17(18)24-19-20(27)25-22(29)26-21(19)28/h7-11H,4-6H2,1-3H3,(H,26,28,29)
InChIKeyNHQVGKKXEGLGEZ-UHFFFAOYSA-N
XLogP3.28
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.28
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 10-[3-(3-fluoro-5-methylphenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
The IUPAC name of 10-[3-(3-fluoro-5-methylphenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione (CID 88899989) is 10-[3-(3-fluoro-5-methylphenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione.
What is the SMILES notation for 10-[3-(3-fluoro-5-methylphenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
The canonical SMILES for 10-[3-(3-fluoro-5-methylphenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione is Cc1cc(F)cc(CCCn2c3nc(=O)[nH]c(=O)c-3nc3cc(C)c(C)cc32)c1.
What is the InChIKey of 10-[3-(3-fluoro-5-methylphenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
The InChIKey is NHQVGKKXEGLGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-12-7-15(11-16(23)8-12)5-4-6-27-18-10-14(3)13(2)9-17(18)24-19-20(27)25-22(29)26-21(19)28/h7-11H,4-6H2,1-3H3,(H,26,28,29).
What are the key properties of 10-[3-(3-fluoro-5-methylphenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
10-[3-(3-fluoro-5-methylphenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione has a molecular weight of 392.43 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(3-fluoro-5-methylphenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione is sourced from PubChem (CID 88899989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).