(2S)-2-[9-[4-[8-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7,10-dimethyl-9-(4-methylphenyl)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridin-5-yl]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]-3-fluoro-7,10-dimethyl-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C58H58FN5O8 — CID 144676852

About (2S)-2-[9-[4-[8-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7,10-dimethyl-9-(4-methylphenyl)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridin-5-yl]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]-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-[8-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7,10-dimethyl-9-(4-methylphenyl)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridin-5-yl]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]-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 144676852) has the molecular formula C58H58FN5O8 and a molecular weight of 972.13 g/mol. Its IUPAC name is (2S)-2-[9-[4-[8-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7,10-dimethyl-9-(4-methylphenyl)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridin-5-yl]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]-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-[8-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7,10-dimethyl-9-(4-methylphenyl)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridin-5-yl]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]-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: 144676852
• Molecular Formula: C58H58FN5O8
• Molecular Weight: 972.13 g/mol
• Exact Mass: 971.43
• IUPAC Name: (2S)-2-[9-[4-[8-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7,10-dimethyl-9-(4-methylphenyl)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridin-5-yl]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]-3-fluoro-7,10-dimethyl-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)c3nc(C4COc5ccc(-c6c([C@H](OC(C)(C)C)C(=O)O)c(C)c7[nH]c(=O)c8cc(F)cnc8c7c6C)c6nccc4c56)c4c(c3c2C)NCCC4)cc1
• InChI: InChI=1S/C58H58FN5O8/c1-26-14-16-31(17-15-26)39-27(2)43-46(29(4)41(39)52(55(66)67)71-57(6,7)8)63-48(35-13-12-21-60-50(35)43)37-25-70-38-19-18-34(49-45(38)33(37)20-22-61-49)40-28(3)44-47(64-54(65)36-23-32(59)24-62-51(36)44)30(5)42(40)53(56(68)69)72-58(9,10)11/h14-20,22-24,37,52-53,60H,12-13,21,25H2,1-11H3,(H,64,65)(H,66,67)(H,68,69)/t37?,52-,53-/m0/s1
• InChIKey: QLTKYXFGQLVUKC-DPEJIPSUSA-N
• XLogP: 11.95
• TPSA: 185.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.13
LogP ≤ 5	11.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[9-[4-[8-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7,10-dimethyl-9-(4-methylphenyl)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridin-5-yl]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]-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-[8-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7,10-dimethyl-9-(4-methylphenyl)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridin-5-yl]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]-3-fluoro-7,10-dimethyl-5-oxo-6H-benzo[h][1,6]naphthyridin-8-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 144676852) is (2S)-2-[9-[4-[8-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7,10-dimethyl-9-(4-methylphenyl)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridin-5-yl]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]-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-[8-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7,10-dimethyl-9-(4-methylphenyl)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridin-5-yl]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]-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-[8-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7,10-dimethyl-9-(4-methylphenyl)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridin-5-yl]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]-3-fluoro-7,10-dimethyl-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)c3nc(C4COc5ccc(-c6c([C@H](OC(C)(C)C)C(=O)O)c(C)c7[nH]c(=O)c8cc(F)cnc8c7c6C)c6nccc4c56)c4c(c3c2C)NCCC4)cc1.

What is the InChIKey of (2S)-2-[9-[4-[8-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7,10-dimethyl-9-(4-methylphenyl)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridin-5-yl]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]-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 QLTKYXFGQLVUKC-DPEJIPSUSA-N. The full InChI is InChI=1S/C58H58FN5O8/c1-26-14-16-31(17-15-26)39-27(2)43-46(29(4)41(39)52(55(66)67)71-57(6,7)8)63-48(35-13-12-21-60-50(35)43)37-25-70-38-19-18-34(49-45(38)33(37)20-22-61-49)40-28(3)44-47(64-54(65)36-23-32(59)24-62-51(36)44)30(5)42(40)53(56(68)69)72-58(9,10)11/h14-20,22-24,37,52-53,60H,12-13,21,25H2,1-11H3,(H,64,65)(H,66,67)(H,68,69)/t37?,52-,53-/m0/s1.

What are the key properties of (2S)-2-[9-[4-[8-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7,10-dimethyl-9-(4-methylphenyl)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridin-5-yl]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]-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-[8-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7,10-dimethyl-9-(4-methylphenyl)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridin-5-yl]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]-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 972.13 g/mol, XLogP of 11.95, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[9-[4-[8-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7,10-dimethyl-9-(4-methylphenyl)-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridin-5-yl]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl]-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 144676852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).