(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[(1R,3S)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid

C106H107F12N11O10 — CID 159628094

About (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[(1R,3S)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid

(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[(1R,3S)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid (PubChem CID 159628094) has the molecular formula C106H107F12N11O10 and a molecular weight of 1923.06 g/mol. Its IUPAC name is (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[(1R,3S)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[(1R,3S)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
• PubChem CID: 159628094
• Molecular Formula: C106H107F12N11O10
• Molecular Weight: 1923.06 g/mol
• Exact Mass: 1921.80
• IUPAC Name: (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[(1R,3S)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
• SMILES: CC1Cc2cc(-c3cnn(C)c3)ccc2C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F.CC1Cc2cc(-c3ncco3)ccc2C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F.C[C@H]1Cc2cc(-c3cnn(C)c3)ccc2[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F.Cc1noc(-c2ccc3c(c2)CC(C)N(CC(C)(C)F)C3c2c(F)cc(/C=C/C(=O)O)cc2F)n1
• InChI: InChI=1S/2C27H28F3N3O2.C26H26F3N3O3.C26H25F3N2O3/c2*1-16-9-19-12-18(20-13-31-32(4)14-20)6-7-21(19)26(33(16)15-27(2,3)30)25-22(28)10-17(11-23(25)29)5-8-24(34)35;1-14-9-18-12-17(25-30-15(2)31-35-25)6-7-19(18)24(32(14)13-26(3,4)29)23-20(27)10-16(11-21(23)28)5-8-22(33)34;1-15-10-18-13-17(25-30-8-9-34-25)5-6-19(18)24(31(15)14-26(2,3)29)23-20(27)11-16(12-21(23)28)4-7-22(32)33/h2*5-8,10-14,16,26H,9,15H2,1-4H3,(H,34,35);5-8,10-12,14,24H,9,13H2,1-4H3,(H,33,34);4-9,11-13,15,24H,10,14H2,1-3H3,(H,32,33)/b3*8-5+;7-4+/t16-,26+;;;/m0.../s1
• InChIKey: MOTLVGZNFFHRRC-JUQUQAGOSA-N
• XLogP: 22.40
• TPSA: 262.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1923.06
LogP ≤ 5	22.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[(1R,3S)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[(1R,3S)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid (CID 159628094) is (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[(1R,3S)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[(1R,3S)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[(1R,3S)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid is CC1Cc2cc(-c3cnn(C)c3)ccc2C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F.CC1Cc2cc(-c3ncco3)ccc2C(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F.C[C@H]1Cc2cc(-c3cnn(C)c3)ccc2[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F.Cc1noc(-c2ccc3c(c2)CC(C)N(CC(C)(C)F)C3c2c(F)cc(/C=C/C(=O)O)cc2F)n1.

What is the InChIKey of (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[(1R,3S)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid?

The InChIKey is MOTLVGZNFFHRRC-JUQUQAGOSA-N. The full InChI is InChI=1S/2C27H28F3N3O2.C26H26F3N3O3.C26H25F3N2O3/c2*1-16-9-19-12-18(20-13-31-32(4)14-20)6-7-21(19)26(33(16)15-27(2,3)30)25-22(28)10-17(11-23(25)29)5-8-24(34)35;1-14-9-18-12-17(25-30-15(2)31-35-25)6-7-19(18)24(32(14)13-26(3,4)29)23-20(27)10-16(11-21(23)28)5-8-22(33)34;1-15-10-18-13-17(25-30-8-9-34-25)5-6-19(18)24(31(15)14-26(2,3)29)23-20(27)11-16(12-21(23)28)4-7-22(32)33/h2*5-8,10-14,16,26H,9,15H2,1-4H3,(H,34,35);5-8,10-12,14,24H,9,13H2,1-4H3,(H,33,34);4-9,11-13,15,24H,10,14H2,1-3H3,(H,32,33)/b3*8-5+;7-4+/t16-,26+;;;/m0.../s1.

What are the key properties of (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[(1R,3S)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid?

(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[(1R,3S)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 1923.06 g/mol, XLogP of 22.40, 24 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[(1R,3S)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid;(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-3-methyl-6-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 159628094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).