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

C27H27FN2O4 — CID 118583891

IUPAC(2S)-2-[3-fluoro-7,10-dimethyl-9-(4-methylphenyl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)c3[nH]c(=O)c4cc(F)cnc4c3c2C)cc1
InChIInChI=1S/C27H27FN2O4/c1-13-7-9-16(10-8-13)19-14(2)21-22(30-25(31)18-11-17(28)12-29-23(18)21)15(3)20(19)24(26(32)33)34-27(4,5)6/h7-12,24H,1-6H3,(H,30,31)(H,32,33)/t24-/m0/s1
InChIKeyXYXVENKIQUAUPU-DEOSSOPVSA-N
MW462.52 g/mol
LogP5.75
Rot. Bonds4

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

(2S)-2-[3-fluoro-7,10-dimethyl-9-(4-methylphenyl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118583891) has the molecular formula C27H27FN2O4 and a molecular weight of 462.52 g/mol. Its IUPAC name is (2S)-2-[3-fluoro-7,10-dimethyl-9-(4-methylphenyl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[3-fluoro-7,10-dimethyl-9-(4-methylphenyl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118583891
Molecular FormulaC27H27FN2O4
Molecular Weight462.52 g/mol
Exact Mass462.20
IUPAC Name(2S)-2-[3-fluoro-7,10-dimethyl-9-(4-methylphenyl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)c3[nH]c(=O)c4cc(F)cnc4c3c2C)cc1
InChIInChI=1S/C27H27FN2O4/c1-13-7-9-16(10-8-13)19-14(2)21-22(30-25(31)18-11-17(28)12-29-23(18)21)15(3)20(19)24(26(32)33)34-27(4,5)6/h7-12,24H,1-6H3,(H,30,31)(H,32,33)/t24-/m0/s1
InChIKeyXYXVENKIQUAUPU-DEOSSOPVSA-N
XLogP5.75
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.52
LogP ≤ 55.75
H-Bond Donors ≤ 52
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 (2S)-2-[3-fluoro-7,10-dimethyl-9-(4-methylphenyl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[3-fluoro-7,10-dimethyl-9-(4-methylphenyl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118583891) is (2S)-2-[3-fluoro-7,10-dimethyl-9-(4-methylphenyl)-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-[3-fluoro-7,10-dimethyl-9-(4-methylphenyl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[3-fluoro-7,10-dimethyl-9-(4-methylphenyl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)c3[nH]c(=O)c4cc(F)cnc4c3c2C)cc1.
What is the InChIKey of (2S)-2-[3-fluoro-7,10-dimethyl-9-(4-methylphenyl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is XYXVENKIQUAUPU-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27FN2O4/c1-13-7-9-16(10-8-13)19-14(2)21-22(30-25(31)18-11-17(28)12-29-23(18)21)15(3)20(19)24(26(32)33)34-27(4,5)6/h7-12,24H,1-6H3,(H,30,31)(H,32,33)/t24-/m0/s1.
What are the key properties of (2S)-2-[3-fluoro-7,10-dimethyl-9-(4-methylphenyl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[3-fluoro-7,10-dimethyl-9-(4-methylphenyl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 462.52 g/mol, XLogP of 5.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-fluoro-7,10-dimethyl-9-(4-methylphenyl)-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118583891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).