10-[3-(2,6-difluorophenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione

C21H18F2N4O2 — CID 53492637

IUPAC10-[3-(2,6-difluorophenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCCc3c(F)cccc3F)c2cc1C
InChIInChI=1S/C21H18F2N4O2/c1-11-9-16-17(10-12(11)2)27(19-18(24-16)20(28)26-21(29)25-19)8-4-5-13-14(22)6-3-7-15(13)23/h3,6-7,9-10H,4-5,8H2,1-2H3,(H,26,28,29)
InChIKeyXVCZNUDNBMOKBV-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.11
Rot. Bonds4

About 10-[3-(2,6-difluorophenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione

10-[3-(2,6-difluorophenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione (PubChem CID 53492637) has the molecular formula C21H18F2N4O2 and a molecular weight of 396.40 g/mol. Its IUPAC name is 10-[3-(2,6-difluorophenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione.

Molecular Properties

Compound Name10-[3-(2,6-difluorophenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
PubChem CID53492637
Molecular FormulaC21H18F2N4O2
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name10-[3-(2,6-difluorophenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
SMILESCc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCCc3c(F)cccc3F)c2cc1C
InChIInChI=1S/C21H18F2N4O2/c1-11-9-16-17(10-12(11)2)27(19-18(24-16)20(28)26-21(29)25-19)8-4-5-13-14(22)6-3-7-15(13)23/h3,6-7,9-10H,4-5,8H2,1-2H3,(H,26,28,29)
InChIKeyXVCZNUDNBMOKBV-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'}

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Frequently Asked Questions

What is the IUPAC name of 10-[3-(2,6-difluorophenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
The IUPAC name of 10-[3-(2,6-difluorophenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione (CID 53492637) is 10-[3-(2,6-difluorophenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione.
What is the SMILES notation for 10-[3-(2,6-difluorophenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
The canonical SMILES for 10-[3-(2,6-difluorophenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione is Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCCc3c(F)cccc3F)c2cc1C.
What is the InChIKey of 10-[3-(2,6-difluorophenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
The InChIKey is XVCZNUDNBMOKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O2/c1-11-9-16-17(10-12(11)2)27(19-18(24-16)20(28)26-21(29)25-19)8-4-5-13-14(22)6-3-7-15(13)23/h3,6-7,9-10H,4-5,8H2,1-2H3,(H,26,28,29).
What are the key properties of 10-[3-(2,6-difluorophenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione?
10-[3-(2,6-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-(2,6-difluorophenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione is sourced from PubChem (CID 53492637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).