(E)-3-[4-[(5S,7S)-7-[[(E)-3-[3,5-difluoro-4-[(5R,7S)-6-(2-fluoro-2-methylpropyl)-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]prop-2-enoyl]oxymethyl]-6-(2-fluoro-2-methylpropyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,5-difluorophenyl]prop-2-enoic acid

C48H46F6N2O8 — CID 135134214

About (E)-3-[4-[(5S,7S)-7-[[(E)-3-[3,5-difluoro-4-[(5R,7S)-6-(2-fluoro-2-methylpropyl)-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]prop-2-enoyl]oxymethyl]-6-(2-fluoro-2-methylpropyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,5-difluorophenyl]prop-2-enoic acid

(E)-3-[4-[(5S,7S)-7-[[(E)-3-[3,5-difluoro-4-[(5R,7S)-6-(2-fluoro-2-methylpropyl)-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]prop-2-enoyl]oxymethyl]-6-(2-fluoro-2-methylpropyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,5-difluorophenyl]prop-2-enoic acid (PubChem CID 135134214) has the molecular formula C48H46F6N2O8 and a molecular weight of 892.89 g/mol. Its IUPAC name is (E)-3-[4-[(5S,7S)-7-[[(E)-3-[3,5-difluoro-4-[(5R,7S)-6-(2-fluoro-2-methylpropyl)-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]prop-2-enoyl]oxymethyl]-6-(2-fluoro-2-methylpropyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,5-difluorophenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[(5S,7S)-7-[[(E)-3-[3,5-difluoro-4-[(5R,7S)-6-(2-fluoro-2-methylpropyl)-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]prop-2-enoyl]oxymethyl]-6-(2-fluoro-2-methylpropyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,5-difluorophenyl]prop-2-enoic acid
• PubChem CID: 135134214
• Molecular Formula: C48H46F6N2O8
• Molecular Weight: 892.89 g/mol
• Exact Mass: 892.32
• IUPAC Name: (E)-3-[4-[(5S,7S)-7-[[(E)-3-[3,5-difluoro-4-[(5R,7S)-6-(2-fluoro-2-methylpropyl)-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]prop-2-enoyl]oxymethyl]-6-(2-fluoro-2-methylpropyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,5-difluorophenyl]prop-2-enoic acid
• SMILES: C[C@H]1Cc2cc3c(cc2[C@H](c2c(F)cc(/C=C/C(=O)OC[C@@H]4Cc5cc6c(cc5[C@@H](c5c(F)cc(/C=C/C(=O)O)cc5F)N4CC(C)(C)F)OCO6)cc2F)N1CC(C)(C)F)OCO3
• InChI: InChI=1S/C48H46F6N2O8/c1-25-10-28-16-37-39(63-23-61-37)18-31(28)45(55(25)21-47(2,3)53)43-33(49)13-27(14-34(43)50)7-9-42(59)60-20-30-15-29-17-38-40(64-24-62-38)19-32(29)46(56(30)22-48(4,5)54)44-35(51)11-26(12-36(44)52)6-8-41(57)58/h6-9,11-14,16-19,25,30,45-46H,10,15,20-24H2,1-5H3,(H,57,58)/b8-6+,9-7+/t25-,30-,45+,46-/m0/s1
• InChIKey: AENAAMYFDLEWRG-KZOIOHEZSA-N
• XLogP: 9.20
• TPSA: 107.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.89
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(5S,7S)-7-[[(E)-3-[3,5-difluoro-4-[(5R,7S)-6-(2-fluoro-2-methylpropyl)-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]prop-2-enoyl]oxymethyl]-6-(2-fluoro-2-methylpropyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,5-difluorophenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[(5S,7S)-7-[[(E)-3-[3,5-difluoro-4-[(5R,7S)-6-(2-fluoro-2-methylpropyl)-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]prop-2-enoyl]oxymethyl]-6-(2-fluoro-2-methylpropyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,5-difluorophenyl]prop-2-enoic acid (CID 135134214) is (E)-3-[4-[(5S,7S)-7-[[(E)-3-[3,5-difluoro-4-[(5R,7S)-6-(2-fluoro-2-methylpropyl)-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]prop-2-enoyl]oxymethyl]-6-(2-fluoro-2-methylpropyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,5-difluorophenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[(5S,7S)-7-[[(E)-3-[3,5-difluoro-4-[(5R,7S)-6-(2-fluoro-2-methylpropyl)-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]prop-2-enoyl]oxymethyl]-6-(2-fluoro-2-methylpropyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,5-difluorophenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[(5S,7S)-7-[[(E)-3-[3,5-difluoro-4-[(5R,7S)-6-(2-fluoro-2-methylpropyl)-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]prop-2-enoyl]oxymethyl]-6-(2-fluoro-2-methylpropyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,5-difluorophenyl]prop-2-enoic acid is C[C@H]1Cc2cc3c(cc2[C@H](c2c(F)cc(/C=C/C(=O)OC[C@@H]4Cc5cc6c(cc5[C@@H](c5c(F)cc(/C=C/C(=O)O)cc5F)N4CC(C)(C)F)OCO6)cc2F)N1CC(C)(C)F)OCO3.

What is the InChIKey of (E)-3-[4-[(5S,7S)-7-[[(E)-3-[3,5-difluoro-4-[(5R,7S)-6-(2-fluoro-2-methylpropyl)-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]prop-2-enoyl]oxymethyl]-6-(2-fluoro-2-methylpropyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,5-difluorophenyl]prop-2-enoic acid?

The InChIKey is AENAAMYFDLEWRG-KZOIOHEZSA-N. The full InChI is InChI=1S/C48H46F6N2O8/c1-25-10-28-16-37-39(63-23-61-37)18-31(28)45(55(25)21-47(2,3)53)43-33(49)13-27(14-34(43)50)7-9-42(59)60-20-30-15-29-17-38-40(64-24-62-38)19-32(29)46(56(30)22-48(4,5)54)44-35(51)11-26(12-36(44)52)6-8-41(57)58/h6-9,11-14,16-19,25,30,45-46H,10,15,20-24H2,1-5H3,(H,57,58)/b8-6+,9-7+/t25-,30-,45+,46-/m0/s1.

What are the key properties of (E)-3-[4-[(5S,7S)-7-[[(E)-3-[3,5-difluoro-4-[(5R,7S)-6-(2-fluoro-2-methylpropyl)-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]prop-2-enoyl]oxymethyl]-6-(2-fluoro-2-methylpropyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,5-difluorophenyl]prop-2-enoic acid?

(E)-3-[4-[(5S,7S)-7-[[(E)-3-[3,5-difluoro-4-[(5R,7S)-6-(2-fluoro-2-methylpropyl)-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]prop-2-enoyl]oxymethyl]-6-(2-fluoro-2-methylpropyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,5-difluorophenyl]prop-2-enoic acid has a molecular weight of 892.89 g/mol, XLogP of 9.20, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(5S,7S)-7-[[(E)-3-[3,5-difluoro-4-[(5R,7S)-6-(2-fluoro-2-methylpropyl)-7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]phenyl]prop-2-enoyl]oxymethyl]-6-(2-fluoro-2-methylpropyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3,5-difluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 135134214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).