2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]acetic acid

C22H16ClFN2O3 — CID 146207936

IUPAC2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccc(Cl)cc2)c(C)c2c1[nH]c(=O)c1cc(F)cnc12
InChIInChI=1S/C22H16ClFN2O3/c1-10-15(8-17(27)28)18(12-3-5-13(23)6-4-12)11(2)19-20(10)26-22(29)16-7-14(24)9-25-21(16)19/h3-7,9H,8H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyQFWBPLUINYQBNI-UHFFFAOYSA-N
MW410.83 g/mol
LogP4.78
Rot. Bonds3

About 2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]acetic acid

2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]acetic acid (PubChem CID 146207936) has the molecular formula C22H16ClFN2O3 and a molecular weight of 410.83 g/mol. Its IUPAC name is 2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]acetic acid.

Molecular Properties

Compound Name2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]acetic acid
PubChem CID146207936
Molecular FormulaC22H16ClFN2O3
Molecular Weight410.83 g/mol
Exact Mass410.08
IUPAC Name2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]acetic acid
SMILESCc1c(CC(=O)O)c(-c2ccc(Cl)cc2)c(C)c2c1[nH]c(=O)c1cc(F)cnc12
InChIInChI=1S/C22H16ClFN2O3/c1-10-15(8-17(27)28)18(12-3-5-13(23)6-4-12)11(2)19-20(10)26-22(29)16-7-14(24)9-25-21(16)19/h3-7,9H,8H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyQFWBPLUINYQBNI-UHFFFAOYSA-N
XLogP4.78
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.83
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]acetic acid?
The IUPAC name of 2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]acetic acid (CID 146207936) is 2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]acetic acid.
What is the SMILES notation for 2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]acetic acid?
The canonical SMILES for 2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]acetic acid is Cc1c(CC(=O)O)c(-c2ccc(Cl)cc2)c(C)c2c1[nH]c(=O)c1cc(F)cnc12.
What is the InChIKey of 2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]acetic acid?
The InChIKey is QFWBPLUINYQBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O3/c1-10-15(8-17(27)28)18(12-3-5-13(23)6-4-12)11(2)19-20(10)26-22(29)16-7-14(24)9-25-21(16)19/h3-7,9H,8H2,1-2H3,(H,26,29)(H,27,28).
What are the key properties of 2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]acetic acid?
2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]acetic acid has a molecular weight of 410.83 g/mol, XLogP of 4.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]acetic acid is sourced from PubChem (CID 146207936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).