2-benzyl-5-(3-bromo-4-fluorophenyl)-3,5,7,8,9,10-hexahydro-1H-benzo[b][1,7]naphthyridine-4,6-dione

C25H22BrFN2O2 — CID 11443035

IUPAC2-benzyl-5-(3-bromo-4-fluorophenyl)-3,5,7,8,9,10-hexahydro-1H-benzo[b][1,7]naphthyridine-4,6-dione
SMILESO=C1CCCC2=C1C(c1ccc(F)c(Br)c1)C1=C(CN(Cc3ccccc3)CC1=O)N2
InChIInChI=1S/C25H22BrFN2O2/c26-17-11-16(9-10-18(17)27)23-24-19(7-4-8-21(24)30)28-20-13-29(14-22(31)25(20)23)12-15-5-2-1-3-6-15/h1-3,5-6,9-11,23,28H,4,7-8,12-14H2
InChIKeyFSGCUFSJIUEZES-UHFFFAOYSA-N
MW481.37 g/mol
LogP4.62
Rot. Bonds3

About 2-benzyl-5-(3-bromo-4-fluorophenyl)-3,5,7,8,9,10-hexahydro-1H-benzo[b][1,7]naphthyridine-4,6-dione

2-benzyl-5-(3-bromo-4-fluorophenyl)-3,5,7,8,9,10-hexahydro-1H-benzo[b][1,7]naphthyridine-4,6-dione (PubChem CID 11443035) has the molecular formula C25H22BrFN2O2 and a molecular weight of 481.37 g/mol. Its IUPAC name is 2-benzyl-5-(3-bromo-4-fluorophenyl)-3,5,7,8,9,10-hexahydro-1H-benzo[b][1,7]naphthyridine-4,6-dione.

Molecular Properties

Compound Name2-benzyl-5-(3-bromo-4-fluorophenyl)-3,5,7,8,9,10-hexahydro-1H-benzo[b][1,7]naphthyridine-4,6-dione
PubChem CID11443035
Molecular FormulaC25H22BrFN2O2
Molecular Weight481.37 g/mol
Exact Mass480.08
IUPAC Name2-benzyl-5-(3-bromo-4-fluorophenyl)-3,5,7,8,9,10-hexahydro-1H-benzo[b][1,7]naphthyridine-4,6-dione
SMILESO=C1CCCC2=C1C(c1ccc(F)c(Br)c1)C1=C(CN(Cc3ccccc3)CC1=O)N2
InChIInChI=1S/C25H22BrFN2O2/c26-17-11-16(9-10-18(17)27)23-24-19(7-4-8-21(24)30)28-20-13-29(14-22(31)25(20)23)12-15-5-2-1-3-6-15/h1-3,5-6,9-11,23,28H,4,7-8,12-14H2
InChIKeyFSGCUFSJIUEZES-UHFFFAOYSA-N
XLogP4.62
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.37
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-benzyl-5-(3-bromo-4-fluorophenyl)-3,5,7,8,9,10-hexahydro-1H-benzo[b][1,7]naphthyridine-4,6-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(3-bromo-4-fluorophenyl)-3,5,7,8,9,10-hexahydro-1H-benzo[b][1,7]naphthyridine-4,6-dione?
The IUPAC name of 2-benzyl-5-(3-bromo-4-fluorophenyl)-3,5,7,8,9,10-hexahydro-1H-benzo[b][1,7]naphthyridine-4,6-dione (CID 11443035) is 2-benzyl-5-(3-bromo-4-fluorophenyl)-3,5,7,8,9,10-hexahydro-1H-benzo[b][1,7]naphthyridine-4,6-dione.
What is the SMILES notation for 2-benzyl-5-(3-bromo-4-fluorophenyl)-3,5,7,8,9,10-hexahydro-1H-benzo[b][1,7]naphthyridine-4,6-dione?
The canonical SMILES for 2-benzyl-5-(3-bromo-4-fluorophenyl)-3,5,7,8,9,10-hexahydro-1H-benzo[b][1,7]naphthyridine-4,6-dione is O=C1CCCC2=C1C(c1ccc(F)c(Br)c1)C1=C(CN(Cc3ccccc3)CC1=O)N2.
What is the InChIKey of 2-benzyl-5-(3-bromo-4-fluorophenyl)-3,5,7,8,9,10-hexahydro-1H-benzo[b][1,7]naphthyridine-4,6-dione?
The InChIKey is FSGCUFSJIUEZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrFN2O2/c26-17-11-16(9-10-18(17)27)23-24-19(7-4-8-21(24)30)28-20-13-29(14-22(31)25(20)23)12-15-5-2-1-3-6-15/h1-3,5-6,9-11,23,28H,4,7-8,12-14H2.
What are the key properties of 2-benzyl-5-(3-bromo-4-fluorophenyl)-3,5,7,8,9,10-hexahydro-1H-benzo[b][1,7]naphthyridine-4,6-dione?
2-benzyl-5-(3-bromo-4-fluorophenyl)-3,5,7,8,9,10-hexahydro-1H-benzo[b][1,7]naphthyridine-4,6-dione has a molecular weight of 481.37 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(3-bromo-4-fluorophenyl)-3,5,7,8,9,10-hexahydro-1H-benzo[b][1,7]naphthyridine-4,6-dione is sourced from PubChem (CID 11443035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).