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

C21H18F2N4O2 — CID 53492510

IUPAC10-[3-(3,4-difluorophenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCCc3ccc(F)c(F)c3)c2cc1C
InChIInChI=1S/C21H18F2N4O2/c1-11-8-16-17(9-12(11)2)27(19-18(24-16)20(28)26-21(29)25-19)7-3-4-13-5-6-14(22)15(23)10-13/h5-6,8-10H,3-4,7H2,1-2H3,(H,26,28,29)
InChIKeyPPUXFVOVQLXFAV-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.11
Rot. Bonds4

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

10-[3-(3,4-difluorophenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione (PubChem CID 53492510) has the molecular formula C21H18F2N4O2 and a molecular weight of 396.40 g/mol. Its IUPAC name is 10-[3-(3,4-difluorophenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione.

Molecular Properties

Compound Name10-[3-(3,4-difluorophenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
PubChem CID53492510
Molecular FormulaC21H18F2N4O2
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name10-[3-(3,4-difluorophenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCCc3ccc(F)c(F)c3)c2cc1C
InChIInChI=1S/C21H18F2N4O2/c1-11-8-16-17(9-12(11)2)27(19-18(24-16)20(28)26-21(29)25-19)7-3-4-13-5-6-14(22)15(23)10-13/h5-6,8-10H,3-4,7H2,1-2H3,(H,26,28,29)
InChIKeyPPUXFVOVQLXFAV-UHFFFAOYSA-N
XLogP3.11
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 10-[3-(3,4-difluorophenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
3-Methyl-10-(naphthalen-1-yl)benzo[g]pteridine-2,4(3H,10H)-dione
CID 13989170
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

Frequently Asked Questions

What is the IUPAC name of 10-[3-(3,4-difluorophenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
The IUPAC name of 10-[3-(3,4-difluorophenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione (CID 53492510) is 10-[3-(3,4-difluorophenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione.
What is the SMILES notation for 10-[3-(3,4-difluorophenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
The canonical SMILES for 10-[3-(3,4-difluorophenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCCc3ccc(F)c(F)c3)c2cc1C.
What is the InChIKey of 10-[3-(3,4-difluorophenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
The InChIKey is PPUXFVOVQLXFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O2/c1-11-8-16-17(9-12(11)2)27(19-18(24-16)20(28)26-21(29)25-19)7-3-4-13-5-6-14(22)15(23)10-13/h5-6,8-10H,3-4,7H2,1-2H3,(H,26,28,29).
What are the key properties of 10-[3-(3,4-difluorophenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
10-[3-(3,4-difluorophenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione has a molecular weight of 396.40 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(3,4-difluorophenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione is sourced from PubChem (CID 53492510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).