3-fluoro-N-[4-[(6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl)amino]phenyl]benzamide

C25H17FN4O2 — CID 58168151

IUPAC3-fluoro-N-[4-[(6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl)amino]phenyl]benzamide
SMILESO=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1)c1cccc(F)c1
InChIInChI=1S/C25H17FN4O2/c26-16-5-3-4-15(14-16)24(31)29-18-10-8-17(9-11-18)28-21-12-13-27-23-22(21)19-6-1-2-7-20(19)25(32)30-23/h1-14H,(H,29,31)(H2,27,28,30,32)
InChIKeyCNDJXGSDDHGEBJ-UHFFFAOYSA-N
MW424.44 g/mol
LogP5.21
Rot. Bonds4

About 3-fluoro-N-[4-[(6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl)amino]phenyl]benzamide

3-fluoro-N-[4-[(6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl)amino]phenyl]benzamide (PubChem CID 58168151) has the molecular formula C25H17FN4O2 and a molecular weight of 424.44 g/mol. Its IUPAC name is 3-fluoro-N-[4-[(6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[4-[(6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl)amino]phenyl]benzamide
PubChem CID58168151
Molecular FormulaC25H17FN4O2
Molecular Weight424.44 g/mol
Exact Mass424.13
IUPAC Name3-fluoro-N-[4-[(6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl)amino]phenyl]benzamide
SMILESO=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1)c1cccc(F)c1
InChIInChI=1S/C25H17FN4O2/c26-16-5-3-4-15(14-16)24(31)29-18-10-8-17(9-11-18)28-21-12-13-27-23-22(21)19-6-1-2-7-20(19)25(32)30-23/h1-14H,(H,29,31)(H2,27,28,30,32)
InChIKeyCNDJXGSDDHGEBJ-UHFFFAOYSA-N
XLogP5.21
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.44
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 3-fluoro-N-[4-[(6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl)amino]phenyl]benzamide?
The IUPAC name of 3-fluoro-N-[4-[(6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl)amino]phenyl]benzamide (CID 58168151) is 3-fluoro-N-[4-[(6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl)amino]phenyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[4-[(6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl)amino]phenyl]benzamide?
The canonical SMILES for 3-fluoro-N-[4-[(6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl)amino]phenyl]benzamide is O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[4-[(6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl)amino]phenyl]benzamide?
The InChIKey is CNDJXGSDDHGEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN4O2/c26-16-5-3-4-15(14-16)24(31)29-18-10-8-17(9-11-18)28-21-12-13-27-23-22(21)19-6-1-2-7-20(19)25(32)30-23/h1-14H,(H,29,31)(H2,27,28,30,32).
What are the key properties of 3-fluoro-N-[4-[(6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl)amino]phenyl]benzamide?
3-fluoro-N-[4-[(6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl)amino]phenyl]benzamide has a molecular weight of 424.44 g/mol, XLogP of 5.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[4-[(6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl)amino]phenyl]benzamide is sourced from PubChem (CID 58168151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).