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

C26H24ClFN2O4 — CID 118563182

IUPAC(2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c([C@H](OC(C)(C)C)C(=O)O)c(-c2ccc(Cl)cc2)c(C)c2c1[nH]c(=O)c1cc(F)cnc12
InChIInChI=1S/C26H24ClFN2O4/c1-12-18(14-6-8-15(27)9-7-14)19(23(25(32)33)34-26(3,4)5)13(2)21-20(12)22-17(24(31)30-21)10-16(28)11-29-22/h6-11,23H,1-5H3,(H,30,31)(H,32,33)/t23-/m0/s1
InChIKeyZBARTHMRDNAAFK-QHCPKHFHSA-N
MW482.94 g/mol
LogP6.09
Rot. Bonds4

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

(2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118563182) has the molecular formula C26H24ClFN2O4 and a molecular weight of 482.94 g/mol. Its IUPAC name is (2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118563182
Molecular FormulaC26H24ClFN2O4
Molecular Weight482.94 g/mol
Exact Mass482.14
IUPAC Name(2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c([C@H](OC(C)(C)C)C(=O)O)c(-c2ccc(Cl)cc2)c(C)c2c1[nH]c(=O)c1cc(F)cnc12
InChIInChI=1S/C26H24ClFN2O4/c1-12-18(14-6-8-15(27)9-7-14)19(23(25(32)33)34-26(3,4)5)13(2)21-20(12)22-17(24(31)30-21)10-16(28)11-29-22/h6-11,23H,1-5H3,(H,30,31)(H,32,33)/t23-/m0/s1
InChIKeyZBARTHMRDNAAFK-QHCPKHFHSA-N
XLogP6.09
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.94
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118563182) is (2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c([C@H](OC(C)(C)C)C(=O)O)c(-c2ccc(Cl)cc2)c(C)c2c1[nH]c(=O)c1cc(F)cnc12.
What is the InChIKey of (2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is ZBARTHMRDNAAFK-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H24ClFN2O4/c1-12-18(14-6-8-15(27)9-7-14)19(23(25(32)33)34-26(3,4)5)13(2)21-20(12)22-17(24(31)30-21)10-16(28)11-29-22/h6-11,23H,1-5H3,(H,30,31)(H,32,33)/t23-/m0/s1.
What are the key properties of (2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 482.94 g/mol, XLogP of 6.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[9-(4-chlorophenyl)-3-fluoro-7,10-dimethyl-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118563182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).