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

C55H57ClF2N4O7 — CID 144676860

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;ethane;(2S)-2-[3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCC.Cc1c([C@H](OC(C)(C)C)C(=O)O)c(-c2ccc(Cl)cc2)c(C)c2c1[nH]c(=O)c1cc(F)cnc12.Cc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)c3ncc4cc(F)cnc4c3c2C)cc1
InChIInChI=1S/C27H27FN2O3.C26H24ClFN2O4.C2H6/c1-14-7-9-17(10-8-14)20-15(2)22-23(29-12-18-11-19(28)13-30-24(18)22)16(3)21(20)25(26(31)32)33-27(4,5)6;1-12-18(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;1-2/h7-13,25H,1-6H3,(H,31,32);6-11,23H,1-5H3,(H,30,31)(H,32,33);1-2H3/t25-;23-;/m00./s1
InChIKeyYGOGBPXKBFADKS-UCCHRUEHSA-N
MW959.53 g/mol
LogP13.57
Rot. Bonds8

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;ethane;(2S)-2-[3-fluoro-7,10-dimethyl-9-(4-methylphenyl)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;ethane;(2S)-2-[3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 144676860) has the molecular formula C55H57ClF2N4O7 and a molecular weight of 959.53 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;ethane;(2S)-2-[3-fluoro-7,10-dimethyl-9-(4-methylphenyl)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;ethane;(2S)-2-[3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID144676860
Molecular FormulaC55H57ClF2N4O7
Molecular Weight959.53 g/mol
Exact Mass958.39
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;ethane;(2S)-2-[3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCC.Cc1c([C@H](OC(C)(C)C)C(=O)O)c(-c2ccc(Cl)cc2)c(C)c2c1[nH]c(=O)c1cc(F)cnc12.Cc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)c3ncc4cc(F)cnc4c3c2C)cc1
InChIInChI=1S/C27H27FN2O3.C26H24ClFN2O4.C2H6/c1-14-7-9-17(10-8-14)20-15(2)22-23(29-12-18-11-19(28)13-30-24(18)22)16(3)21(20)25(26(31)32)33-27(4,5)6;1-12-18(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;1-2/h7-13,25H,1-6H3,(H,31,32);6-11,23H,1-5H3,(H,30,31)(H,32,33);1-2H3/t25-;23-;/m00./s1
InChIKeyYGOGBPXKBFADKS-UCCHRUEHSA-N
XLogP13.57
TPSA164.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.53
LogP ≤ 513.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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;ethane;(2S)-2-[3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Related Compounds

(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
(2S)-2-[5-chloro-3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118563185
(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
(2S)-2-[5-chloro-9-(2,4-dimethylphenyl)-3-fluoro-7,10-dimethylbenzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 145754106
(2S)-2-[3-ethenyl-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 118563128
(2S)-2-[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 118583965
(2S)-2-[2-(4-chlorophenyl)-1,4-dimethyl-5-methylsulfanyl-8-(pyridine-2-carbonylamino)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 144932195
(1S)-1-[8-(4-chlorophenyl)-6-methylquinolin-7-yl]ethane-1,2-diol;[(2S)-2-[8-(4-chlorophenyl)-6-methylquinolin-7-yl]-2-hydroxyethyl] 2,2-dimethylpropanoate;(2S)-2-[8-(4-chlorophenyl)-6-methylquinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[8-(4-chlorophenyl)-6-methylquinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[8-(4-chlorophenyl)-6-methylquinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
CID 157537029
ethyl 7-fluoro-5,6,8-trimethylquinoline-3-carboxylate;ethyl 5,6,8-trimethyl-7-propan-2-ylquinoline-3-carboxylate;methanamine;propane;N,5,6,8-tetramethyl-7-propan-2-ylquinoline-3-carboxamide;5,6,8-trimethyl-7-propan-2-ylquinoline-3-carboxylic acid
CID 157882238
[(2S)-2-[5-(4-chlorophenyl)-2,7-dimethylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate;(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-pyridin-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-pyridin-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanol;[(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-pyridin-2-ylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
CID 158593332
Ethyl 4-[(4-chlorophenyl)methylamino]-6,8-dimethylquinoline-3-carboxylate;ethyl 6,8-dimethyl-4-(4-methylpiperidin-1-yl)quinoline-3-carboxylate;ethyl 4-(4,4-dimethylpiperidin-1-yl)-6,8-dimethylquinoline-3-carboxylate;ethyl 4-[4-(hydroxymethyl)piperidin-1-yl]-6,8-dimethylquinoline-3-carboxylate;ethyl 4-(4-hydroxypiperidin-1-yl)-6,8-dimethylquinoline-3-carboxylate
CID 159649410
ethyl 4-chloro-5,6,8-trimethyl-7-propan-2-ylquinoline-3-carboxylate;ethyl 7-fluoro-5,6,8-trimethyl-4-oxo-1H-quinoline-3-carboxylate;ethyl 7-fluoro-5,6,8-trimethyl-4-oxo-1-(2-trimethylsilylethoxymethyl)quinoline-3-carboxylate;ethyl 5,6,8-trimethyl-4-oxo-7-propan-2-yl-1-(2-trimethylsilylethoxymethyl)quinoline-3-carboxylate;ethyl 5,6,8-trimethyl-7-propan-2-ylquinoline-3-carboxylate;methanamine;methane;propane;N,5,6,8-tetramethyl-7-propan-2-ylquinoline-3-carboxamide;5,6,8-trimethyl-7-propan-2-ylquinoline-3-carboxylic acid
CID 160399964

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;ethane;(2S)-2-[3-fluoro-7,10-dimethyl-9-(4-methylphenyl)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;ethane;(2S)-2-[3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 144676860) 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;ethane;(2S)-2-[3-fluoro-7,10-dimethyl-9-(4-methylphenyl)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;ethane;(2S)-2-[3-fluoro-7,10-dimethyl-9-(4-methylphenyl)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;ethane;(2S)-2-[3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CC.Cc1c([C@H](OC(C)(C)C)C(=O)O)c(-c2ccc(Cl)cc2)c(C)c2c1[nH]c(=O)c1cc(F)cnc12.Cc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)c3ncc4cc(F)cnc4c3c2C)cc1.
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;ethane;(2S)-2-[3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is YGOGBPXKBFADKS-UCCHRUEHSA-N. The full InChI is InChI=1S/C27H27FN2O3.C26H24ClFN2O4.C2H6/c1-14-7-9-17(10-8-14)20-15(2)22-23(29-12-18-11-19(28)13-30-24(18)22)16(3)21(20)25(26(31)32)33-27(4,5)6;1-12-18(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;1-2/h7-13,25H,1-6H3,(H,31,32);6-11,23H,1-5H3,(H,30,31)(H,32,33);1-2H3/t25-;23-;/m00./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;ethane;(2S)-2-[3-fluoro-7,10-dimethyl-9-(4-methylphenyl)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;ethane;(2S)-2-[3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 959.53 g/mol, XLogP of 13.57, 8 rotatable bonds, 3 hydrogen bond donors, and 8 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;ethane;(2S)-2-[3-fluoro-7,10-dimethyl-9-(4-methylphenyl)benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 144676860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).