1-[5-(2-fluorophenyl)benzo[c][2,6]naphthyridin-8-yl]ethanone;1-(5-thiophen-3-ylbenzo[c][2,6]naphthyridin-8-yl)ethanone

C38H25FN4O2S — CID 123572136

IUPAC1-[5-(2-fluorophenyl)benzo[c][2,6]naphthyridin-8-yl]ethanone;1-(5-thiophen-3-ylbenzo[c][2,6]naphthyridin-8-yl)ethanone
SMILESCC(=O)c1ccc2c(c1)nc(-c1ccccc1F)c1ccncc12.CC(=O)c1ccc2c(c1)nc(-c1ccsc1)c1ccncc12
InChIInChI=1S/C20H13FN2O.C18H12N2OS/c1-12(24)13-6-7-14-17-11-22-9-8-15(17)20(23-19(14)10-13)16-4-2-3-5-18(16)21;1-11(21)12-2-3-14-16-9-19-6-4-15(16)18(20-17(14)8-12)13-5-7-22-10-13/h2-11H,1H3;2-10H,1H3
InChIKeyQNUBKRVXOKGQCG-UHFFFAOYSA-N
MW620.71 g/mol
LogP9.51
Rot. Bonds4

About 1-[5-(2-fluorophenyl)benzo[c][2,6]naphthyridin-8-yl]ethanone;1-(5-thiophen-3-ylbenzo[c][2,6]naphthyridin-8-yl)ethanone

1-[5-(2-fluorophenyl)benzo[c][2,6]naphthyridin-8-yl]ethanone;1-(5-thiophen-3-ylbenzo[c][2,6]naphthyridin-8-yl)ethanone (PubChem CID 123572136) has the molecular formula C38H25FN4O2S and a molecular weight of 620.71 g/mol. Its IUPAC name is 1-[5-(2-fluorophenyl)benzo[c][2,6]naphthyridin-8-yl]ethanone;1-(5-thiophen-3-ylbenzo[c][2,6]naphthyridin-8-yl)ethanone.

Molecular Properties

Compound Name1-[5-(2-fluorophenyl)benzo[c][2,6]naphthyridin-8-yl]ethanone;1-(5-thiophen-3-ylbenzo[c][2,6]naphthyridin-8-yl)ethanone
PubChem CID123572136
Molecular FormulaC38H25FN4O2S
Molecular Weight620.71 g/mol
Exact Mass620.17
IUPAC Name1-[5-(2-fluorophenyl)benzo[c][2,6]naphthyridin-8-yl]ethanone;1-(5-thiophen-3-ylbenzo[c][2,6]naphthyridin-8-yl)ethanone
SMILESCC(=O)c1ccc2c(c1)nc(-c1ccccc1F)c1ccncc12.CC(=O)c1ccc2c(c1)nc(-c1ccsc1)c1ccncc12
InChIInChI=1S/C20H13FN2O.C18H12N2OS/c1-12(24)13-6-7-14-17-11-22-9-8-15(17)20(23-19(14)10-13)16-4-2-3-5-18(16)21;1-11(21)12-2-3-14-16-9-19-6-4-15(16)18(20-17(14)8-12)13-5-7-22-10-13/h2-11H,1H3;2-10H,1H3
InChIKeyQNUBKRVXOKGQCG-UHFFFAOYSA-N
XLogP9.51
TPSA85.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.71
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-fluorophenyl)benzo[c][2,6]naphthyridin-8-yl]ethanone;1-(5-thiophen-3-ylbenzo[c][2,6]naphthyridin-8-yl)ethanone?
The IUPAC name of 1-[5-(2-fluorophenyl)benzo[c][2,6]naphthyridin-8-yl]ethanone;1-(5-thiophen-3-ylbenzo[c][2,6]naphthyridin-8-yl)ethanone (CID 123572136) is 1-[5-(2-fluorophenyl)benzo[c][2,6]naphthyridin-8-yl]ethanone;1-(5-thiophen-3-ylbenzo[c][2,6]naphthyridin-8-yl)ethanone.
What is the SMILES notation for 1-[5-(2-fluorophenyl)benzo[c][2,6]naphthyridin-8-yl]ethanone;1-(5-thiophen-3-ylbenzo[c][2,6]naphthyridin-8-yl)ethanone?
The canonical SMILES for 1-[5-(2-fluorophenyl)benzo[c][2,6]naphthyridin-8-yl]ethanone;1-(5-thiophen-3-ylbenzo[c][2,6]naphthyridin-8-yl)ethanone is CC(=O)c1ccc2c(c1)nc(-c1ccccc1F)c1ccncc12.CC(=O)c1ccc2c(c1)nc(-c1ccsc1)c1ccncc12.
What is the InChIKey of 1-[5-(2-fluorophenyl)benzo[c][2,6]naphthyridin-8-yl]ethanone;1-(5-thiophen-3-ylbenzo[c][2,6]naphthyridin-8-yl)ethanone?
The InChIKey is QNUBKRVXOKGQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN2O.C18H12N2OS/c1-12(24)13-6-7-14-17-11-22-9-8-15(17)20(23-19(14)10-13)16-4-2-3-5-18(16)21;1-11(21)12-2-3-14-16-9-19-6-4-15(16)18(20-17(14)8-12)13-5-7-22-10-13/h2-11H,1H3;2-10H,1H3.
What are the key properties of 1-[5-(2-fluorophenyl)benzo[c][2,6]naphthyridin-8-yl]ethanone;1-(5-thiophen-3-ylbenzo[c][2,6]naphthyridin-8-yl)ethanone?
1-[5-(2-fluorophenyl)benzo[c][2,6]naphthyridin-8-yl]ethanone;1-(5-thiophen-3-ylbenzo[c][2,6]naphthyridin-8-yl)ethanone has a molecular weight of 620.71 g/mol, XLogP of 9.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-fluorophenyl)benzo[c][2,6]naphthyridin-8-yl]ethanone;1-(5-thiophen-3-ylbenzo[c][2,6]naphthyridin-8-yl)ethanone is sourced from PubChem (CID 123572136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).