(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid;(2R)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid

C54H46F6N4O8 — CID 86575226

About (2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid;(2R)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid

(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid;(2R)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid (PubChem CID 86575226) has the molecular formula C54H46F6N4O8 and a molecular weight of 992.97 g/mol. Its IUPAC name is (2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid;(2R)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid;(2R)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid
• PubChem CID: 86575226
• Molecular Formula: C54H46F6N4O8
• Molecular Weight: 992.97 g/mol
• Exact Mass: 992.32
• IUPAC Name: (2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid;(2R)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid
• SMILES: Cc1cc2ncccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@@H](OC(C)(C)C(F)(F)F)C(=O)O.Cc1cc2ncccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C(F)(F)F)C(=O)O
• InChI: InChI=1S/2C27H23F3N2O4/c2*1-14-13-18-16(5-4-10-31-18)22(20(14)24(25(33)34)36-26(2,3)27(28,29)30)17-6-7-19-21-15(9-12-35-19)8-11-32-23(17)21/h2*4-8,10-11,13,24H,9,12H2,1-3H3,(H,33,34)/t2*24-/m10/s1
• InChIKey: MGHKVERWBMLUAW-STCDVQFJSA-N
• XLogP: 12.35
• TPSA: 163.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	992.97
LogP ≤ 5	12.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid;(2R)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid?

The IUPAC name of (2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid;(2R)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid (CID 86575226) is (2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid;(2R)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid.

What is the SMILES notation for (2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid;(2R)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid?

The canonical SMILES for (2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid;(2R)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid is Cc1cc2ncccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@@H](OC(C)(C)C(F)(F)F)C(=O)O.Cc1cc2ncccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C(F)(F)F)C(=O)O.

What is the InChIKey of (2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid;(2R)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid?

The InChIKey is MGHKVERWBMLUAW-STCDVQFJSA-N. The full InChI is InChI=1S/2C27H23F3N2O4/c2*1-14-13-18-16(5-4-10-31-18)22(20(14)24(25(33)34)36-26(2,3)27(28,29)30)17-6-7-19-21-15(9-12-35-19)8-11-32-23(17)21/h2*4-8,10-11,13,24H,9,12H2,1-3H3,(H,33,34)/t2*24-/m10/s1.

What are the key properties of (2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid;(2R)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid?

(2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid;(2R)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid has a molecular weight of 992.97 g/mol, XLogP of 12.35, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid;(2R)-2-[7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-6-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyacetic acid is sourced from PubChem (CID 86575226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).