8-[2-(4-fluorophenyl)ethylamino]-7-methyl-10-octylbenzo[g]pteridine-2,4-dione

C27H32FN5O2 — CID 91504512

IUPAC8-[2-(4-fluorophenyl)ethylamino]-7-methyl-10-octylbenzo[g]pteridine-2,4-dione
SMILESCCCCCCCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(NCCc3ccc(F)cc3)cc21
InChIInChI=1S/C27H32FN5O2/c1-3-4-5-6-7-8-15-33-23-17-21(29-14-13-19-9-11-20(28)12-10-19)18(2)16-22(23)30-24-25(33)31-27(35)32-26(24)34/h9-12,16-17,29H,3-8,13-15H2,1-2H3,(H,32,34,35)
InChIKeyZMWFATQLBKEVMU-UHFFFAOYSA-N
MW477.58 g/mol
LogP5.05
Rot. Bonds11

About 8-[2-(4-fluorophenyl)ethylamino]-7-methyl-10-octylbenzo[g]pteridine-2,4-dione

8-[2-(4-fluorophenyl)ethylamino]-7-methyl-10-octylbenzo[g]pteridine-2,4-dione (PubChem CID 91504512) has the molecular formula C27H32FN5O2 and a molecular weight of 477.58 g/mol. Its IUPAC name is 8-[2-(4-fluorophenyl)ethylamino]-7-methyl-10-octylbenzo[g]pteridine-2,4-dione.

Molecular Properties

Compound Name8-[2-(4-fluorophenyl)ethylamino]-7-methyl-10-octylbenzo[g]pteridine-2,4-dione
PubChem CID91504512
Molecular FormulaC27H32FN5O2
Molecular Weight477.58 g/mol
Exact Mass477.25
IUPAC Name8-[2-(4-fluorophenyl)ethylamino]-7-methyl-10-octylbenzo[g]pteridine-2,4-dione
SMILESCCCCCCCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(NCCc3ccc(F)cc3)cc21
InChIInChI=1S/C27H32FN5O2/c1-3-4-5-6-7-8-15-33-23-17-21(29-14-13-19-9-11-20(28)12-10-19)18(2)16-22(23)30-24-25(33)31-27(35)32-26(24)34/h9-12,16-17,29H,3-8,13-15H2,1-2H3,(H,32,34,35)
InChIKeyZMWFATQLBKEVMU-UHFFFAOYSA-N
XLogP5.05
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 55.05
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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Related Compounds

10-[3-(4-fluorophenyl)propyl]-7-propylbenzo[g]pteridine-2,4-dione
CID 53492166
10-heptyl-7-methyl-8-propan-2-ylbenzo[g]pteridine-2,4-dione
CID 91207684
7,8-dimethyl-10-[3-(4-methylphenyl)propyl]benzo[g]pteridine-2,4-dione
CID 53492640
7,8-dimethyl-10-(4-phenylbutyl)benzo[g]pteridine-2,4-dione
CID 88899590
10-[3-(3-fluoro-5-methylphenyl)propyl]-7,8-dimethylbenzo[g]pteridine-2,4-dione
CID 88899989
7,8-dimethyl-10-[2-(3-phenylpropylamino)ethyl]benzo[g]pteridine-2,4-dione
CID 71538059
6-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-N-hydroxyhexanamide
CID 86663571
methyl 7-methyl-2,4-dioxo-10-(3-phenylpropyl)benzo[g]pteridine-8-carboxylate
CID 88899592
7-chloro-8-ethyl-10-(3-phenylpropyl)benzo[g]pteridine-2,4-dione
CID 176777977
8-(dimethylamino)-7-methyl-10-(3-phenylpropyl)benzo[g]pteridine-2,4-dione
CID 53491690
7-methyl-10-[3-(3-methylphenyl)propyl]-8-propylbenzo[g]pteridine-2,4-dione
CID 88899615
7,8-dimethyl-10-[2-(4-oxopentylamino)ethyl]benzo[g]pteridine-2,4-dione
CID 88580586

Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-fluorophenyl)ethylamino]-7-methyl-10-octylbenzo[g]pteridine-2,4-dione?
The IUPAC name of 8-[2-(4-fluorophenyl)ethylamino]-7-methyl-10-octylbenzo[g]pteridine-2,4-dione (CID 91504512) is 8-[2-(4-fluorophenyl)ethylamino]-7-methyl-10-octylbenzo[g]pteridine-2,4-dione.
What is the SMILES notation for 8-[2-(4-fluorophenyl)ethylamino]-7-methyl-10-octylbenzo[g]pteridine-2,4-dione?
The canonical SMILES for 8-[2-(4-fluorophenyl)ethylamino]-7-methyl-10-octylbenzo[g]pteridine-2,4-dione is CCCCCCCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(NCCc3ccc(F)cc3)cc21.
What is the InChIKey of 8-[2-(4-fluorophenyl)ethylamino]-7-methyl-10-octylbenzo[g]pteridine-2,4-dione?
The InChIKey is ZMWFATQLBKEVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O2/c1-3-4-5-6-7-8-15-33-23-17-21(29-14-13-19-9-11-20(28)12-10-19)18(2)16-22(23)30-24-25(33)31-27(35)32-26(24)34/h9-12,16-17,29H,3-8,13-15H2,1-2H3,(H,32,34,35).
What are the key properties of 8-[2-(4-fluorophenyl)ethylamino]-7-methyl-10-octylbenzo[g]pteridine-2,4-dione?
8-[2-(4-fluorophenyl)ethylamino]-7-methyl-10-octylbenzo[g]pteridine-2,4-dione has a molecular weight of 477.58 g/mol, XLogP of 5.05, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-fluorophenyl)ethylamino]-7-methyl-10-octylbenzo[g]pteridine-2,4-dione is sourced from PubChem (CID 91504512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).