2-[4-[10-[2-(carboxymethyl)-5-(difluoromethyl)-3,6-dimethylnaphthalen-1-yl]-11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-3-yl]-8-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C58H53F3N2O8 — CID 123881459

About 2-[4-[10-[2-(carboxymethyl)-5-(difluoromethyl)-3,6-dimethylnaphthalen-1-yl]-11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-3-yl]-8-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[4-[10-[2-(carboxymethyl)-5-(difluoromethyl)-3,6-dimethylnaphthalen-1-yl]-11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-3-yl]-8-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 123881459) has the molecular formula C58H53F3N2O8 and a molecular weight of 963.06 g/mol. Its IUPAC name is 2-[4-[10-[2-(carboxymethyl)-5-(difluoromethyl)-3,6-dimethylnaphthalen-1-yl]-11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-3-yl]-8-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[10-[2-(carboxymethyl)-5-(difluoromethyl)-3,6-dimethylnaphthalen-1-yl]-11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-3-yl]-8-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 123881459
• Molecular Formula: C58H53F3N2O8
• Molecular Weight: 963.06 g/mol
• Exact Mass: 962.38
• IUPAC Name: 2-[4-[10-[2-(carboxymethyl)-5-(difluoromethyl)-3,6-dimethylnaphthalen-1-yl]-11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-3-yl]-8-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc2c(C(F)F)c(C)ccc2c(-c2c(OC(C)(C)C)cc3c4c(ccnc24)CC(c2c(C)c(C(OC(C)(C)C)C(=O)O)c(-c4ccc5c6c(ccnc46)CCO5)c4c(F)cccc24)O3)c1CC(=O)O
• InChI: InChI=1S/C58H53F3N2O8/c1-27-13-14-32-36(43(27)55(60)61)23-28(2)35(25-42(64)65)48(32)51-41(70-57(4,5)6)26-40-47-31(18-21-63-53(47)51)24-39(69-40)44-29(3)45(54(56(66)67)71-58(7,8)9)50(49-33(44)11-10-12-37(49)59)34-15-16-38-46-30(19-22-68-38)17-20-62-52(34)46/h10-18,20-21,23,26,39,54-55H,19,22,24-25H2,1-9H3,(H,64,65)(H,66,67)
• InChIKey: ZSOWTFXLZOROKK-UHFFFAOYSA-N
• XLogP: 13.78
• TPSA: 137.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.06
LogP ≤ 5	13.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[10-[2-(carboxymethyl)-5-(difluoromethyl)-3,6-dimethylnaphthalen-1-yl]-11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-3-yl]-8-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[4-[10-[2-(carboxymethyl)-5-(difluoromethyl)-3,6-dimethylnaphthalen-1-yl]-11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-3-yl]-8-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 123881459) is 2-[4-[10-[2-(carboxymethyl)-5-(difluoromethyl)-3,6-dimethylnaphthalen-1-yl]-11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-3-yl]-8-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[4-[10-[2-(carboxymethyl)-5-(difluoromethyl)-3,6-dimethylnaphthalen-1-yl]-11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-3-yl]-8-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[4-[10-[2-(carboxymethyl)-5-(difluoromethyl)-3,6-dimethylnaphthalen-1-yl]-11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-3-yl]-8-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2c(C(F)F)c(C)ccc2c(-c2c(OC(C)(C)C)cc3c4c(ccnc24)CC(c2c(C)c(C(OC(C)(C)C)C(=O)O)c(-c4ccc5c6c(ccnc46)CCO5)c4c(F)cccc24)O3)c1CC(=O)O.

What is the InChIKey of 2-[4-[10-[2-(carboxymethyl)-5-(difluoromethyl)-3,6-dimethylnaphthalen-1-yl]-11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-3-yl]-8-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is ZSOWTFXLZOROKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H53F3N2O8/c1-27-13-14-32-36(43(27)55(60)61)23-28(2)35(25-42(64)65)48(32)51-41(70-57(4,5)6)26-40-47-31(18-21-63-53(47)51)24-39(69-40)44-29(3)45(54(56(66)67)71-58(7,8)9)50(49-33(44)11-10-12-37(49)59)34-15-16-38-46-30(19-22-68-38)17-20-62-52(34)46/h10-18,20-21,23,26,39,54-55H,19,22,24-25H2,1-9H3,(H,64,65)(H,66,67).

What are the key properties of 2-[4-[10-[2-(carboxymethyl)-5-(difluoromethyl)-3,6-dimethylnaphthalen-1-yl]-11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-3-yl]-8-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[4-[10-[2-(carboxymethyl)-5-(difluoromethyl)-3,6-dimethylnaphthalen-1-yl]-11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-3-yl]-8-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 963.06 g/mol, XLogP of 13.78, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[10-[2-(carboxymethyl)-5-(difluoromethyl)-3,6-dimethylnaphthalen-1-yl]-11-[(2-methylpropan-2-yl)oxy]-2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-3-yl]-8-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 123881459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).